data_25606 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N assignment of HA, HB, HN, CA, CB, C' and N of human Androgen Receptor-4Q ; _BMRB_accession_number 25606 _BMRB_flat_file_name bmr25606.str _Entry_type original _Submission_date 2015-05-12 _Accession_date 2015-05-12 _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 Eftekharzadeh Bahareh . . 2 Piai Alessandro . . 3 Chiesa Giulio . . 4 Garcia Jesus . . 5 Pierattelli Roberta . . 6 Felli Isabella C. . 7 Salvatella Xavier . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 457 "13C chemical shifts" 375 "15N chemical shifts" 133 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-02-08 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25607 'human Androgen Receptor-25Q' 25608 'human Androgen Receptor-4Q, at 308K' stop_ _Original_release_date 2015-05-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Sequence Context Influences the Structure and Aggregation Behavior of a PolyQ Tract ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27276254 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Eftekharzadeh Bahareh . . 2 Piai Alessandro . . 3 Chiesa Giulio . . 4 Garcia Jesus . . 5 Pierattelli Roberta . . 6 Felli Isabella C. . 7 Salvatella Xavier . . stop_ _Journal_abbreviation 'Biophys. J.' _Journal_volume 110 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2361 _Page_last 2366 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name AR-4Q _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label AR-4Q $AR-4Q stop_ _System_molecular_weight . _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_AR-4Q _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common AR-4Q _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 135 _Mol_residue_sequence ; GMEVQLGLGRVYPRPPSKTY RGAFQNLFQSVREVIQNPGP RHPEAASAAPPGASLLLLQQ QQETSPRQQQQQQGEDGSPQ AHRRGPTGYLVLDEEQQPSQ PQSALECHPERGCVPEPGAA VAASKGLPQQLPAPP ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 MET 3 GLU 4 VAL 5 GLN 6 LEU 7 GLY 8 LEU 9 GLY 10 ARG 11 VAL 12 TYR 13 PRO 14 ARG 15 PRO 16 PRO 17 SER 18 LYS 19 THR 20 TYR 21 ARG 22 GLY 23 ALA 24 PHE 25 GLN 26 ASN 27 LEU 28 PHE 29 GLN 30 SER 31 VAL 32 ARG 33 GLU 34 VAL 35 ILE 36 GLN 37 ASN 38 PRO 39 GLY 40 PRO 41 ARG 42 HIS 43 PRO 44 GLU 45 ALA 46 ALA 47 SER 48 ALA 49 ALA 50 PRO 51 PRO 52 GLY 53 ALA 54 SER 55 LEU 56 LEU 57 LEU 58 LEU 59 GLN 60 GLN 61 GLN 62 GLN 63 GLU 64 THR 65 SER 66 PRO 67 ARG 68 GLN 69 GLN 70 GLN 71 GLN 72 GLN 73 GLN 74 GLY 75 GLU 76 ASP 77 GLY 78 SER 79 PRO 80 GLN 81 ALA 82 HIS 83 ARG 84 ARG 85 GLY 86 PRO 87 THR 88 GLY 89 TYR 90 LEU 91 VAL 92 LEU 93 ASP 94 GLU 95 GLU 96 GLN 97 GLN 98 PRO 99 SER 100 GLN 101 PRO 102 GLN 103 SER 104 ALA 105 LEU 106 GLU 107 CYS 108 HIS 109 PRO 110 GLU 111 ARG 112 GLY 113 CYS 114 VAL 115 PRO 116 GLU 117 PRO 118 GLY 119 ALA 120 ALA 121 VAL 122 ALA 123 ALA 124 SER 125 LYS 126 GLY 127 LEU 128 PRO 129 GLN 130 GLN 131 LEU 132 PRO 133 ALA 134 PRO 135 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $AR-4Q Human 9606 Eukaryota Metazoa Homo sapiens 'Androgen Receptor' 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 $AR-4Q 'recombinant technology' . Escherichia coli DE3 pDEST-HisMBP 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 $AR-4Q 0.4 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' TCEP 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'The 700 MHz NMR spectrometer was equipped with a TXO cryoprobe optimized for 13C direct detection' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_CON-IPAP_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CON-IPAP' _Sample_label $sample_1 save_ save_4D_HCBCACON-IPAP_3 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HCBCACON-IPAP' _Sample_label $sample_1 save_ save_4D_HCBCANCO-IPAP_4 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HCBCANCO-IPAP' _Sample_label $sample_1 save_ save_4D_(HACA)CON(CA)CON_5 _Saveframe_category NMR_applied_experiment _Experiment_name '4D (HACA)CON(CA)CON' _Sample_label $sample_1 save_ save_4D_(HN)CON(CA)CON_6 _Saveframe_category NMR_applied_experiment _Experiment_name '4D (HN)CON(CA)CON' _Sample_label $sample_1 save_ save_3D_TROSY_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY HNCO' _Sample_label $sample_1 save_ save_4D_TROSY_(H)NCO(CA)NNH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '4D TROSY (H)NCO(CA)NNH' _Sample_label $sample_1 save_ save_4D_TROSY_HN(COCA)NNH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '4D TROSY HN(COCA)NNH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.4 . pH temperature 278 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D CON-IPAP' '4D HCBCACON-IPAP' '4D HCBCANCO-IPAP' '4D (HACA)CON(CA)CON' '4D (HN)CON(CA)CON' '3D TROSY HNCO' '4D TROSY (H)NCO(CA)NNH' '4D TROSY HN(COCA)NNH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name AR-4Q _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA2 H 3.84 0.01 1 2 1 1 GLY HA3 H 3.84 0.01 1 3 1 1 GLY C C 170.78 0.05 1 4 1 1 GLY CA C 43.46 0.05 1 5 2 2 MET HA H 4.48 0.01 1 6 2 2 MET HB2 H 2.09 0.01 2 7 2 2 MET HB3 H 1.98 0.01 2 8 2 2 MET C C 176.24 0.05 1 9 2 2 MET CA C 55.55 0.05 1 10 2 2 MET CB C 32.79 0.05 1 11 2 2 MET N N 120.01 0.03 1 12 3 3 GLU H H 8.88 0.01 1 13 3 3 GLU HA H 4.28 0.01 1 14 3 3 GLU HB2 H 2.01 0.01 2 15 3 3 GLU HB3 H 1.94 0.01 2 16 3 3 GLU C C 176.62 0.05 1 17 3 3 GLU CA C 56.90 0.05 1 18 3 3 GLU CB C 29.86 0.05 1 19 3 3 GLU N N 123.23 0.03 1 20 4 4 VAL H H 8.39 0.01 1 21 4 4 VAL HA H 4.03 0.01 1 22 4 4 VAL HB H 2.04 0.01 1 23 4 4 VAL C C 176.22 0.05 1 24 4 4 VAL CA C 62.63 0.05 1 25 4 4 VAL CB C 32.70 0.05 1 26 4 4 VAL N N 122.47 0.03 1 27 5 5 GLN H H 8.60 0.01 1 28 5 5 GLN HA H 4.33 0.01 1 29 5 5 GLN HB2 H 2.07 0.01 2 30 5 5 GLN HB3 H 1.98 0.01 2 31 5 5 GLN C C 175.96 0.05 1 32 5 5 GLN CA C 55.63 0.05 1 33 5 5 GLN CB C 29.35 0.05 1 34 5 5 GLN N N 124.84 0.03 1 35 6 6 LEU H H 8.53 0.01 1 36 6 6 LEU HA H 4.34 0.01 1 37 6 6 LEU HB2 H 1.67 0.01 2 38 6 6 LEU HB3 H 1.55 0.01 2 39 6 6 LEU C C 178.06 0.05 1 40 6 6 LEU CA C 55.32 0.05 1 41 6 6 LEU CB C 42.42 0.05 1 42 6 6 LEU N N 124.36 0.03 1 43 7 7 GLY H H 8.56 0.01 1 44 7 7 GLY HA2 H 3.93 0.01 1 45 7 7 GLY HA3 H 3.93 0.01 1 46 7 7 GLY C C 174.39 0.05 1 47 7 7 GLY CA C 45.36 0.05 1 48 7 7 GLY N N 109.59 0.03 1 49 8 8 LEU H H 8.28 0.01 1 50 8 8 LEU HA H 4.33 0.01 1 51 8 8 LEU HB2 H 1.66 0.01 2 52 8 8 LEU HB3 H 1.60 0.01 2 53 8 8 LEU C C 178.18 0.05 1 54 8 8 LEU CA C 55.36 0.05 1 55 8 8 LEU CB C 42.23 0.05 1 56 8 8 LEU N N 121.63 0.03 1 57 9 9 GLY H H 8.60 0.01 1 58 9 9 GLY HA2 H 3.91 0.01 1 59 9 9 GLY HA3 H 3.91 0.01 1 60 9 9 GLY C C 173.88 0.05 1 61 9 9 GLY CA C 45.19 0.05 1 62 9 9 GLY N N 109.70 0.03 1 63 10 10 ARG H H 8.15 0.01 1 64 10 10 ARG HA H 4.25 0.01 1 65 10 10 ARG HB2 H 1.67 0.01 2 66 10 10 ARG HB3 H 1.67 0.01 2 67 10 10 ARG C C 175.72 0.05 1 68 10 10 ARG CA C 55.99 0.05 1 69 10 10 ARG CB C 30.89 0.05 1 70 10 10 ARG N N 120.77 0.03 1 71 11 11 VAL H H 8.27 0.01 1 72 11 11 VAL HA H 4.10 0.01 1 73 11 11 VAL HB H 1.92 0.01 1 74 11 11 VAL C C 175.58 0.05 1 75 11 11 VAL CA C 61.75 0.05 1 76 11 11 VAL CB C 33.06 0.05 1 77 11 11 VAL N N 122.18 0.03 1 78 12 12 TYR H H 8.60 0.01 1 79 12 12 TYR HA H 4.82 0.01 1 80 12 12 TYR HB2 H 3.08 0.01 2 81 12 12 TYR HB3 H 3.08 0.01 2 82 12 12 TYR C C 173.75 0.05 1 83 12 12 TYR CA C 55.75 0.05 1 84 12 12 TYR CB C 38.36 0.05 1 85 12 12 TYR N N 126.35 0.03 1 86 13 13 PRO N N 136.64 0.03 1 87 14 14 ARG HA H 4.59 0.01 1 88 14 14 ARG HB2 H 1.82 0.01 2 89 14 14 ARG HB3 H 1.70 0.01 2 90 14 14 ARG C C 174.02 0.05 1 91 14 14 ARG CA C 53.91 0.05 1 92 14 14 ARG CB C 30.29 0.05 1 93 15 15 PRO HA H 4.70 0.01 1 94 15 15 PRO C C 174.67 0.05 1 95 15 15 PRO CA C 61.49 0.05 1 96 15 15 PRO N N 138.79 0.03 1 97 16 16 PRO HA H 4.47 0.01 1 98 16 16 PRO C C 176.98 0.05 1 99 16 16 PRO CA C 62.91 0.05 1 100 16 16 PRO N N 135.60 0.03 1 101 17 17 SER H H 8.60 0.01 1 102 17 17 SER HA H 4.41 0.01 1 103 17 17 SER HB2 H 3.89 0.01 2 104 17 17 SER HB3 H 3.89 0.01 2 105 17 17 SER C C 174.85 0.05 1 106 17 17 SER CA C 58.39 0.05 1 107 17 17 SER CB C 63.80 0.05 1 108 17 17 SER N N 116.71 0.03 1 109 18 18 LYS H H 8.66 0.01 1 110 18 18 LYS HA H 4.34 0.01 1 111 18 18 LYS HB2 H 1.89 0.01 2 112 18 18 LYS HB3 H 1.89 0.01 2 113 18 18 LYS C C 176.64 0.05 1 114 18 18 LYS CA C 56.54 0.05 1 115 18 18 LYS CB C 32.88 0.05 1 116 18 18 LYS N N 123.65 0.03 1 117 19 19 THR H H 8.24 0.01 1 118 19 19 THR C C 174.08 0.05 1 119 19 19 THR N N 115.13 0.03 1 120 20 20 TYR H H 8.39 0.01 1 121 20 20 TYR C C 175.62 0.05 1 122 20 20 TYR N N 123.77 0.03 1 123 21 21 ARG H H 8.48 0.01 1 124 21 21 ARG C C 176.26 0.05 1 125 21 21 ARG N N 124.65 0.03 1 126 22 22 GLY H H 7.78 0.01 1 127 22 22 GLY HA2 H 3.85 0.01 1 128 22 22 GLY HA3 H 3.85 0.01 1 129 22 22 GLY C C 173.56 0.05 1 130 22 22 GLY CA C 45.06 0.05 1 131 22 22 GLY N N 109.27 0.03 1 132 23 23 ALA H H 8.28 0.01 1 133 23 23 ALA HA H 4.23 0.01 1 134 23 23 ALA HB H 1.25 0.01 1 135 23 23 ALA C C 177.81 0.05 1 136 23 23 ALA CA C 52.59 0.05 1 137 23 23 ALA CB C 19.18 0.05 1 138 23 23 ALA N N 123.41 0.03 1 139 24 24 PHE H H 8.37 0.01 1 140 24 24 PHE C C 175.78 0.05 1 141 24 24 PHE N N 119.40 0.03 1 142 25 25 GLN H H 8.29 0.01 1 143 25 25 GLN C C 175.21 0.05 1 144 25 25 GLN N N 121.79 0.03 1 145 26 26 ASN H H 8.47 0.01 1 146 26 26 ASN HA H 4.60 0.01 1 147 26 26 ASN HB2 H 2.79 0.01 2 148 26 26 ASN HB3 H 2.70 0.01 2 149 26 26 ASN C C 175.22 0.05 1 150 26 26 ASN CA C 53.24 0.05 1 151 26 26 ASN CB C 38.71 0.05 1 152 26 26 ASN N N 119.72 0.03 1 153 27 27 LEU H H 8.26 0.01 1 154 27 27 LEU HA H 4.23 0.01 1 155 27 27 LEU C C 177.22 0.05 1 156 27 27 LEU CA C 55.42 0.05 1 157 27 27 LEU N N 122.50 0.03 1 158 28 28 PHE H H 8.29 0.01 1 159 28 28 PHE HA H 4.58 0.01 1 160 28 28 PHE HB2 H 3.16 0.01 2 161 28 28 PHE HB3 H 3.00 0.01 2 162 28 28 PHE C C 175.66 0.05 1 163 28 28 PHE CA C 57.76 0.05 1 164 28 28 PHE CB C 39.07 0.05 1 165 28 28 PHE N N 120.17 0.03 1 166 29 29 GLN H H 8.24 0.01 1 167 29 29 GLN HA H 4.30 0.01 1 168 29 29 GLN HB2 H 2.05 0.01 2 169 29 29 GLN HB3 H 2.05 0.01 2 170 29 29 GLN C C 175.54 0.05 1 171 29 29 GLN CA C 55.68 0.05 1 172 29 29 GLN CB C 29.69 0.05 1 173 29 29 GLN N N 121.79 0.03 1 174 30 30 SER H H 8.44 0.01 1 175 30 30 SER HA H 4.41 0.01 1 176 30 30 SER HB2 H 3.86 0.01 2 177 30 30 SER HB3 H 3.86 0.01 2 178 30 30 SER C C 174.58 0.05 1 179 30 30 SER CA C 58.50 0.05 1 180 30 30 SER CB C 63.76 0.05 1 181 30 30 SER N N 117.70 0.03 1 182 31 31 VAL H H 8.32 0.01 1 183 31 31 VAL HA H 4.11 0.01 1 184 31 31 VAL HB H 2.07 0.01 1 185 31 31 VAL C C 176.14 0.05 1 186 31 31 VAL CA C 62.42 0.05 1 187 31 31 VAL CB C 32.73 0.05 1 188 31 31 VAL N N 122.16 0.03 1 189 32 32 ARG H H 8.47 0.01 1 190 32 32 ARG HA H 4.29 0.01 1 191 32 32 ARG HB2 H 1.81 0.01 2 192 32 32 ARG HB3 H 1.73 0.01 2 193 32 32 ARG C C 176.14 0.05 1 194 32 32 ARG CA C 56.14 0.05 1 195 32 32 ARG CB C 30.87 0.05 1 196 32 32 ARG N N 125.04 0.03 1 197 33 33 GLU H H 8.51 0.01 1 198 33 33 GLU HA H 4.26 0.01 1 199 33 33 GLU HB2 H 1.98 0.01 2 200 33 33 GLU HB3 H 1.92 0.01 2 201 33 33 GLU C C 176.20 0.05 1 202 33 33 GLU CA C 56.41 0.05 1 203 33 33 GLU CB C 30.47 0.05 1 204 33 33 GLU N N 123.03 0.03 1 205 34 34 VAL H H 8.42 0.01 1 206 34 34 VAL HA H 4.03 0.01 1 207 34 34 VAL HB H 2.00 0.01 1 208 34 34 VAL C C 176.13 0.05 1 209 34 34 VAL CA C 62.51 0.05 1 210 34 34 VAL CB C 32.76 0.05 1 211 34 34 VAL N N 123.15 0.03 1 212 35 35 ILE H H 8.42 0.01 1 213 35 35 ILE HA H 4.12 0.01 1 214 35 35 ILE HB H 1.82 0.01 1 215 35 35 ILE C C 176.17 0.05 1 216 35 35 ILE CA C 60.83 0.05 1 217 35 35 ILE CB C 38.34 0.05 1 218 35 35 ILE N N 126.39 0.03 1 219 36 36 GLN H H 8.66 0.01 1 220 36 36 GLN HA H 4.28 0.01 1 221 36 36 GLN HB2 H 2.03 0.01 2 222 36 36 GLN HB3 H 1.92 0.01 2 223 36 36 GLN C C 175.32 0.05 1 224 36 36 GLN CA C 55.60 0.05 1 225 36 36 GLN CB C 29.52 0.05 1 226 36 36 GLN N N 125.57 0.03 1 227 37 37 ASN H H 8.71 0.01 1 228 37 37 ASN HA H 4.94 0.01 1 229 37 37 ASN HB2 H 2.81 0.01 2 230 37 37 ASN HB3 H 2.67 0.01 2 231 37 37 ASN C C 173.23 0.05 1 232 37 37 ASN CA C 51.50 0.05 1 233 37 37 ASN CB C 38.65 0.05 1 234 37 37 ASN N N 121.46 0.03 1 235 38 38 PRO HA H 4.44 0.01 1 236 38 38 PRO HB2 H 2.24 0.01 2 237 38 38 PRO HB3 H 2.00 0.01 2 238 38 38 PRO C C 177.09 0.05 1 239 38 38 PRO CA C 63.41 0.05 1 240 38 38 PRO CB C 32.24 0.05 1 241 38 38 PRO N N 136.73 0.03 1 242 39 39 GLY H H 8.38 0.01 1 243 39 39 GLY HA2 H 4.07 0.01 1 244 39 39 GLY HA3 H 4.07 0.01 1 245 39 39 GLY C C 171.62 0.05 1 246 39 39 GLY CA C 44.38 0.05 1 247 39 39 GLY N N 109.28 0.03 1 248 40 40 PRO HA H 4.38 0.01 1 249 40 40 PRO HB2 H 2.25 0.01 2 250 40 40 PRO HB3 H 1.81 0.01 2 251 40 40 PRO C C 177.02 0.05 1 252 40 40 PRO CA C 63.04 0.05 1 253 40 40 PRO CB C 32.18 0.05 1 254 40 40 PRO N N 134.30 0.03 1 255 41 41 ARG H H 8.59 0.01 1 256 41 41 ARG HA H 4.26 0.01 1 257 41 41 ARG HB2 H 1.72 0.01 2 258 41 41 ARG HB3 H 1.72 0.01 2 259 41 41 ARG C C 176.02 0.05 1 260 41 41 ARG CA C 55.85 0.05 1 261 41 41 ARG CB C 30.79 0.05 1 262 41 41 ARG N N 121.65 0.03 1 263 42 42 HIS H H 8.52 0.01 1 264 42 42 HIS HA H 4.88 0.01 1 265 42 42 HIS HB2 H 3.11 0.01 2 266 42 42 HIS HB3 H 3.02 0.01 2 267 42 42 HIS C C 173.73 0.05 1 268 42 42 HIS CA C 54.27 0.05 1 269 42 42 HIS CB C 30.21 0.05 1 270 42 42 HIS N N 122.54 0.03 1 271 43 43 PRO HA H 4.39 0.01 1 272 43 43 PRO HB2 H 2.28 0.01 2 273 43 43 PRO HB3 H 1.91 0.01 2 274 43 43 PRO C C 177.07 0.05 1 275 43 43 PRO CA C 63.40 0.05 1 276 43 43 PRO CB C 32.05 0.05 1 277 43 43 PRO N N 137.59 0.03 1 278 44 44 GLU H H 8.94 0.01 1 279 44 44 GLU HA H 4.27 0.01 1 280 44 44 GLU HB2 H 2.08 0.01 2 281 44 44 GLU HB3 H 1.94 0.01 2 282 44 44 GLU C C 176.47 0.05 1 283 44 44 GLU CA C 56.35 0.05 1 284 44 44 GLU CB C 30.22 0.05 1 285 44 44 GLU N N 121.58 0.03 1 286 45 45 ALA H H 8.46 0.01 1 287 45 45 ALA HA H 4.27 0.01 1 288 45 45 ALA HB H 1.40 0.01 1 289 45 45 ALA C C 177.69 0.05 1 290 45 45 ALA CA C 52.53 0.05 1 291 45 45 ALA CB C 19.22 0.05 1 292 45 45 ALA N N 125.57 0.03 1 293 46 46 ALA H H 8.46 0.01 1 294 46 46 ALA HA H 4.30 0.01 1 295 46 46 ALA HB H 1.40 0.01 1 296 46 46 ALA C C 177.97 0.05 1 297 46 46 ALA CA C 52.57 0.05 1 298 46 46 ALA CB C 19.16 0.05 1 299 46 46 ALA N N 123.73 0.03 1 300 47 47 SER H H 8.36 0.01 1 301 47 47 SER HA H 4.40 0.01 1 302 47 47 SER HB2 H 3.86 0.01 2 303 47 47 SER HB3 H 3.86 0.01 2 304 47 47 SER C C 174.16 0.05 1 305 47 47 SER CA C 58.19 0.05 1 306 47 47 SER CB C 63.83 0.05 1 307 47 47 SER N N 115.27 0.03 1 308 48 48 ALA H H 8.39 0.01 1 309 48 48 ALA HA H 4.33 0.01 1 310 48 48 ALA HB H 1.37 0.01 1 311 48 48 ALA C C 177.05 0.05 1 312 48 48 ALA CA C 52.13 0.05 1 313 48 48 ALA CB C 19.39 0.05 1 314 48 48 ALA N N 126.23 0.03 1 315 49 49 ALA H H 8.37 0.01 1 316 49 49 ALA HA H 4.56 0.01 1 317 49 49 ALA HB H 1.32 0.01 1 318 49 49 ALA C C 175.00 0.05 1 319 49 49 ALA CA C 50.38 0.05 1 320 49 49 ALA CB C 18.00 0.05 1 321 49 49 ALA N N 125.23 0.03 1 322 50 50 PRO HA H 4.71 0.01 1 323 50 50 PRO HB2 H 2.36 0.01 2 324 50 50 PRO HB3 H 1.89 0.01 2 325 50 50 PRO C C 174.90 0.05 1 326 50 50 PRO CA C 61.36 0.05 1 327 50 50 PRO CB C 30.75 0.05 1 328 50 50 PRO N N 137.21 0.03 1 329 51 51 PRO HA H 4.40 0.01 1 330 51 51 PRO HB2 H 2.31 0.01 2 331 51 51 PRO HB3 H 1.93 0.01 2 332 51 51 PRO C C 177.82 0.05 1 333 51 51 PRO CA C 63.39 0.05 1 334 51 51 PRO CB C 31.97 0.05 1 335 51 51 PRO N N 135.96 0.03 1 336 52 52 GLY H H 8.65 0.01 1 337 52 52 GLY HA2 H 3.93 0.01 1 338 52 52 GLY HA3 H 3.93 0.01 1 339 52 52 GLY C C 174.36 0.05 1 340 52 52 GLY CA C 46.24 0.05 1 341 52 52 GLY N N 109.60 0.03 1 342 53 53 ALA H H 8.24 0.01 1 343 53 53 ALA HA H 4.26 0.01 1 344 53 53 ALA HB H 1.41 0.01 1 345 53 53 ALA C C 178.47 0.05 1 346 53 53 ALA CA C 53.13 0.05 1 347 53 53 ALA CB C 19.23 0.05 1 348 53 53 ALA N N 123.76 0.03 1 349 54 54 SER H H 8.42 0.01 1 350 54 54 SER HA H 4.35 0.01 1 351 54 54 SER HB2 H 3.91 0.01 2 352 54 54 SER HB3 H 3.91 0.01 2 353 54 54 SER C C 175.28 0.05 1 354 54 54 SER CA C 58.92 0.05 1 355 54 54 SER CB C 63.32 0.05 1 356 54 54 SER N N 114.84 0.03 1 357 55 55 LEU H H 8.30 0.01 1 358 55 55 LEU HA H 4.27 0.01 1 359 55 55 LEU HB2 H 1.67 0.01 2 360 55 55 LEU HB3 H 1.60 0.01 2 361 55 55 LEU C C 178.02 0.05 1 362 55 55 LEU CA C 56.11 0.05 1 363 55 55 LEU CB C 41.90 0.05 1 364 55 55 LEU N N 124.43 0.03 1 365 56 56 LEU H H 8.07 0.01 1 366 56 56 LEU HA H 4.25 0.01 1 367 56 56 LEU HB2 H 1.63 0.01 2 368 56 56 LEU HB3 H 1.57 0.01 2 369 56 56 LEU C C 177.93 0.05 1 370 56 56 LEU CA C 56.03 0.05 1 371 56 56 LEU CB C 41.91 0.05 1 372 56 56 LEU N N 121.27 0.03 1 373 57 57 LEU H H 8.01 0.01 1 374 57 57 LEU HA H 4.27 0.01 1 375 57 57 LEU HB2 H 1.62 0.01 2 376 57 57 LEU HB3 H 1.62 0.01 2 377 57 57 LEU C C 178.05 0.05 1 378 57 57 LEU CA C 55.91 0.05 1 379 57 57 LEU CB C 41.87 0.05 1 380 57 57 LEU N N 121.57 0.03 1 381 58 58 LEU H H 8.09 0.01 1 382 58 58 LEU HA H 4.26 0.01 1 383 58 58 LEU HB2 H 1.70 0.01 2 384 58 58 LEU HB3 H 1.60 0.01 2 385 58 58 LEU C C 178.17 0.05 1 386 58 58 LEU CA C 55.94 0.05 1 387 58 58 LEU CB C 41.98 0.05 1 388 58 58 LEU N N 121.62 0.03 1 389 59 59 GLN H H 8.32 0.01 1 390 59 59 GLN HA H 4.23 0.01 1 391 59 59 GLN HB2 H 2.07 0.01 2 392 59 59 GLN HB3 H 2.07 0.01 2 393 59 59 GLN C C 176.77 0.05 1 394 59 59 GLN CA C 56.61 0.05 1 395 59 59 GLN CB C 29.01 0.05 1 396 59 59 GLN N N 120.12 0.03 1 397 60 60 GLN H H 8.40 0.01 1 398 60 60 GLN HA H 4.25 0.01 1 399 60 60 GLN HB2 H 2.09 0.01 2 400 60 60 GLN HB3 H 2.09 0.01 2 401 60 60 GLN C C 176.68 0.05 1 402 60 60 GLN CA C 56.53 0.05 1 403 60 60 GLN CB C 29.22 0.05 1 404 60 60 GLN N N 120.77 0.03 1 405 61 61 GLN H H 8.46 0.01 1 406 61 61 GLN HA H 4.27 0.01 1 407 61 61 GLN HB2 H 2.08 0.01 2 408 61 61 GLN HB3 H 2.08 0.01 2 409 61 61 GLN C C 176.36 0.05 1 410 61 61 GLN CA C 56.34 0.05 1 411 61 61 GLN CB C 29.16 0.05 1 412 61 61 GLN N N 121.06 0.03 1 413 62 62 GLN H H 8.45 0.01 1 414 62 62 GLN HA H 4.30 0.01 1 415 62 62 GLN HB2 H 2.12 0.01 2 416 62 62 GLN HB3 H 2.02 0.01 2 417 62 62 GLN C C 176.27 0.05 1 418 62 62 GLN CA C 56.06 0.05 1 419 62 62 GLN CB C 29.41 0.05 1 420 62 62 GLN N N 121.12 0.03 1 421 63 63 GLU H H 8.56 0.01 1 422 63 63 GLU HA H 4.34 0.01 1 423 63 63 GLU HB2 H 2.07 0.01 2 424 63 63 GLU HB3 H 1.99 0.01 2 425 63 63 GLU C C 176.81 0.05 1 426 63 63 GLU CA C 56.80 0.05 1 427 63 63 GLU CB C 30.30 0.05 1 428 63 63 GLU N N 122.23 0.03 1 429 64 64 THR H H 8.35 0.01 1 430 64 64 THR HA H 4.35 0.01 1 431 64 64 THR HB H 4.22 0.01 1 432 64 64 THR C C 174.51 0.05 1 433 64 64 THR CA C 61.90 0.05 1 434 64 64 THR CB C 69.76 0.05 1 435 64 64 THR N N 115.18 0.03 1 436 65 65 SER H H 8.43 0.01 1 437 65 65 SER HA H 4.77 0.01 1 438 65 65 SER HB2 H 3.88 0.01 2 439 65 65 SER HB3 H 3.88 0.01 2 440 65 65 SER C C 172.66 0.05 1 441 65 65 SER CA C 56.58 0.05 1 442 65 65 SER CB C 63.17 0.05 1 443 65 65 SER N N 119.80 0.03 1 444 66 66 PRO HA H 4.42 0.01 1 445 66 66 PRO HB2 H 2.30 0.01 2 446 66 66 PRO HB3 H 1.90 0.01 2 447 66 66 PRO C C 177.20 0.05 1 448 66 66 PRO CA C 63.43 0.05 1 449 66 66 PRO CB C 32.11 0.05 1 450 66 66 PRO N N 137.96 0.03 1 451 67 67 ARG H H 8.55 0.01 1 452 67 67 ARG HA H 4.27 0.01 1 453 67 67 ARG HB2 H 1.79 0.01 2 454 67 67 ARG HB3 H 1.79 0.01 2 455 67 67 ARG C C 176.70 0.05 1 456 67 67 ARG CA C 56.67 0.05 1 457 67 67 ARG CB C 30.66 0.05 1 458 67 67 ARG N N 121.45 0.03 1 459 68 68 GLN H H 8.55 0.01 1 460 68 68 GLN HA H 4.28 0.01 1 461 68 68 GLN HB2 H 2.10 0.01 2 462 68 68 GLN HB3 H 1.99 0.01 2 463 68 68 GLN C C 176.23 0.05 1 464 68 68 GLN CA C 56.07 0.05 1 465 68 68 GLN CB C 29.37 0.05 1 466 68 68 GLN N N 121.78 0.03 1 467 69 69 GLN H H 8.61 0.01 1 468 69 69 GLN HA H 4.28 0.01 1 469 69 69 GLN HB2 H 2.12 0.01 2 470 69 69 GLN HB3 H 1.99 0.01 2 471 69 69 GLN C C 176.16 0.05 1 472 69 69 GLN CA C 56.11 0.05 1 473 69 69 GLN CB C 29.42 0.05 1 474 69 69 GLN N N 122.02 0.03 1 475 70 70 GLN H H 8.59 0.01 1 476 70 70 GLN HA H 4.29 0.01 1 477 70 70 GLN HB2 H 2.10 0.01 2 478 70 70 GLN HB3 H 2.00 0.01 2 479 70 70 GLN C C 176.13 0.05 1 480 70 70 GLN CA C 56.05 0.05 1 481 70 70 GLN CB C 29.41 0.05 1 482 70 70 GLN N N 121.86 0.03 1 483 71 71 GLN H H 8.60 0.01 1 484 71 71 GLN HA H 4.30 0.01 1 485 71 71 GLN HB2 H 2.10 0.01 2 486 71 71 GLN HB3 H 1.99 0.01 2 487 71 71 GLN C C 176.09 0.05 1 488 71 71 GLN CA C 56.02 0.05 1 489 71 71 GLN CB C 29.41 0.05 1 490 71 71 GLN N N 122.07 0.03 1 491 72 72 GLN H H 8.66 0.01 1 492 72 72 GLN HA H 4.31 0.01 1 493 72 72 GLN HB2 H 2.10 0.01 2 494 72 72 GLN HB3 H 1.99 0.01 2 495 72 72 GLN C C 175.96 0.05 1 496 72 72 GLN CA C 55.92 0.05 1 497 72 72 GLN CB C 29.44 0.05 1 498 72 72 GLN N N 122.26 0.03 1 499 73 73 GLN H H 8.68 0.01 1 500 73 73 GLN HA H 4.34 0.01 1 501 73 73 GLN HB2 H 2.11 0.01 2 502 73 73 GLN HB3 H 2.00 0.01 2 503 73 73 GLN C C 176.50 0.05 1 504 73 73 GLN CA C 56.01 0.05 1 505 73 73 GLN CB C 29.61 0.05 1 506 73 73 GLN N N 122.27 0.03 1 507 74 74 GLY H H 8.62 0.01 1 508 74 74 GLY HA2 H 3.98 0.01 1 509 74 74 GLY HA3 H 3.98 0.01 1 510 74 74 GLY C C 174.29 0.05 1 511 74 74 GLY CA C 45.08 0.05 1 512 74 74 GLY N N 110.62 0.03 1 513 75 75 GLU H H 8.52 0.01 1 514 75 75 GLU HA H 4.30 0.01 1 515 75 75 GLU HB2 H 2.07 0.01 2 516 75 75 GLU HB3 H 1.93 0.01 2 517 75 75 GLU C C 176.62 0.05 1 518 75 75 GLU CA C 56.61 0.05 1 519 75 75 GLU CB C 30.29 0.05 1 520 75 75 GLU N N 120.85 0.03 1 521 76 76 ASP H H 8.59 0.01 1 522 76 76 ASP HA H 4.56 0.01 1 523 76 76 ASP HB2 H 2.71 0.01 2 524 76 76 ASP HB3 H 2.71 0.01 2 525 76 76 ASP C C 176.92 0.05 1 526 76 76 ASP CA C 54.43 0.05 1 527 76 76 ASP CB C 40.95 0.05 1 528 76 76 ASP N N 121.32 0.03 1 529 77 77 GLY H H 8.50 0.01 1 530 77 77 GLY HA2 H 3.96 0.01 1 531 77 77 GLY HA3 H 3.96 0.01 1 532 77 77 GLY C C 174.23 0.05 1 533 77 77 GLY CA C 45.19 0.05 1 534 77 77 GLY N N 109.93 0.03 1 535 78 78 SER H H 8.29 0.01 1 536 78 78 SER HA H 4.70 0.01 1 537 78 78 SER HB2 H 3.89 0.01 2 538 78 78 SER HB3 H 3.89 0.01 2 539 78 78 SER C C 173.01 0.05 1 540 78 78 SER CA C 56.88 0.05 1 541 78 78 SER CB C 63.06 0.05 1 542 78 78 SER N N 117.40 0.03 1 543 79 79 PRO HA H 4.42 0.01 1 544 79 79 PRO HB2 H 2.30 0.01 2 545 79 79 PRO HB3 H 1.89 0.01 2 546 79 79 PRO C C 177.33 0.05 1 547 79 79 PRO CA C 63.65 0.05 1 548 79 79 PRO CB C 31.95 0.05 1 549 79 79 PRO N N 138.00 0.03 1 550 80 80 GLN H H 8.54 0.01 1 551 80 80 GLN HA H 4.24 0.01 1 552 80 80 GLN HB2 H 2.06 0.01 2 553 80 80 GLN HB3 H 1.91 0.01 2 554 80 80 GLN C C 176.07 0.05 1 555 80 80 GLN CA C 55.89 0.05 1 556 80 80 GLN CB C 29.31 0.05 1 557 80 80 GLN N N 120.12 0.03 1 558 81 81 ALA H H 8.34 0.01 1 559 81 81 ALA HA H 4.20 0.01 1 560 81 81 ALA HB H 1.33 0.01 1 561 81 81 ALA C C 177.65 0.05 1 562 81 81 ALA CA C 52.87 0.05 1 563 81 81 ALA CB C 19.12 0.05 1 564 81 81 ALA N N 124.79 0.03 1 565 82 82 HIS H H 8.30 0.01 1 566 82 82 HIS HA H 4.60 0.01 1 567 82 82 HIS HB2 H 3.07 0.01 2 568 82 82 HIS HB3 H 3.07 0.01 2 569 82 82 HIS C C 175.38 0.05 1 570 82 82 HIS CA C 56.12 0.05 1 571 82 82 HIS CB C 30.77 0.05 1 572 82 82 HIS N N 118.22 0.03 1 573 83 83 ARG H H 8.38 0.01 1 574 83 83 ARG HA H 4.32 0.01 1 575 83 83 ARG HB2 H 1.82 0.01 2 576 83 83 ARG HB3 H 1.73 0.01 2 577 83 83 ARG C C 175.98 0.05 1 578 83 83 ARG CA C 56.01 0.05 1 579 83 83 ARG CB C 30.79 0.05 1 580 83 83 ARG N N 122.47 0.03 1 581 84 84 ARG H H 8.62 0.01 1 582 84 84 ARG HA H 4.40 0.01 1 583 84 84 ARG HB2 H 1.81 0.01 2 584 84 84 ARG HB3 H 1.73 0.01 2 585 84 84 ARG C C 176.60 0.05 1 586 84 84 ARG CA C 55.79 0.05 1 587 84 84 ARG CB C 31.39 0.05 1 588 84 84 ARG N N 122.68 0.03 1 589 85 85 GLY H H 8.45 0.01 1 590 85 85 GLY HA2 H 4.21 0.01 1 591 85 85 GLY HA3 H 3.77 0.01 1 592 85 85 GLY C C 172.30 0.05 1 593 85 85 GLY CA C 44.50 0.05 1 594 85 85 GLY N N 110.32 0.03 1 595 86 86 PRO HA H 4.47 0.01 1 596 86 86 PRO HB2 H 2.31 0.01 2 597 86 86 PRO HB3 H 1.97 0.01 2 598 86 86 PRO C C 177.71 0.05 1 599 86 86 PRO CA C 63.66 0.05 1 600 86 86 PRO CB C 32.26 0.05 1 601 86 86 PRO N N 134.17 0.03 1 602 87 87 THR H H 8.34 0.01 1 603 87 87 THR HA H 4.36 0.01 1 604 87 87 THR HB H 4.28 0.01 1 605 87 87 THR C C 175.13 0.05 1 606 87 87 THR CA C 61.77 0.05 1 607 87 87 THR CB C 69.67 0.05 1 608 87 87 THR N N 112.08 0.03 1 609 88 88 GLY H H 8.34 0.01 1 610 88 88 GLY HA2 H 3.99 0.01 1 611 88 88 GLY HA3 H 3.56 0.01 1 612 88 88 GLY C C 173.67 0.05 1 613 88 88 GLY CA C 45.25 0.05 1 614 88 88 GLY N N 110.62 0.03 1 615 89 89 TYR H H 8.10 0.01 1 616 89 89 TYR HA H 4.58 0.01 1 617 89 89 TYR HB2 H 3.01 0.01 2 618 89 89 TYR HB3 H 2.89 0.01 2 619 89 89 TYR C C 175.43 0.05 1 620 89 89 TYR CA C 57.65 0.05 1 621 89 89 TYR CB C 38.87 0.05 1 622 89 89 TYR N N 120.19 0.03 1 623 90 90 LEU H H 8.35 0.01 1 624 90 90 LEU HA H 4.34 0.01 1 625 90 90 LEU HB2 H 1.56 0.01 2 626 90 90 LEU HB3 H 1.46 0.01 2 627 90 90 LEU C C 176.63 0.05 1 628 90 90 LEU CA C 55.04 0.05 1 629 90 90 LEU CB C 42.53 0.05 1 630 90 90 LEU N N 124.25 0.03 1 631 91 91 VAL H H 8.30 0.01 1 632 91 91 VAL HA H 4.04 0.01 1 633 91 91 VAL HB H 2.00 0.01 1 634 91 91 VAL C C 175.95 0.05 1 635 91 91 VAL CA C 62.30 0.05 1 636 91 91 VAL CB C 32.68 0.05 1 637 91 91 VAL N N 123.00 0.03 1 638 92 92 LEU H H 8.50 0.01 1 639 92 92 LEU HA H 4.38 0.01 1 640 92 92 LEU HB2 H 1.62 0.01 2 641 92 92 LEU HB3 H 1.54 0.01 2 642 92 92 LEU C C 177.01 0.05 1 643 92 92 LEU CA C 54.82 0.05 1 644 92 92 LEU CB C 42.50 0.05 1 645 92 92 LEU N N 126.97 0.03 1 646 93 93 ASP H H 8.45 0.01 1 647 93 93 ASP HA H 4.56 0.01 1 648 93 93 ASP HB2 H 2.70 0.01 2 649 93 93 ASP HB3 H 2.59 0.01 2 650 93 93 ASP C C 176.40 0.05 1 651 93 93 ASP CA C 54.46 0.05 1 652 93 93 ASP CB C 41.09 0.05 1 653 93 93 ASP N N 121.76 0.03 1 654 94 94 GLU H H 8.54 0.01 1 655 94 94 GLU HA H 4.26 0.01 1 656 94 94 GLU HB2 H 2.06 0.01 2 657 94 94 GLU HB3 H 1.92 0.01 2 658 94 94 GLU C C 176.71 0.05 1 659 94 94 GLU CA C 56.43 0.05 1 660 94 94 GLU CB C 30.43 0.05 1 661 94 94 GLU N N 121.25 0.03 1 662 95 95 GLU H H 8.55 0.01 1 663 95 95 GLU HA H 4.23 0.01 1 664 95 95 GLU HB2 H 2.06 0.01 2 665 95 95 GLU HB3 H 1.95 0.01 2 666 95 95 GLU C C 176.62 0.05 1 667 95 95 GLU CA C 56.69 0.05 1 668 95 95 GLU CB C 30.27 0.05 1 669 95 95 GLU N N 121.73 0.03 1 670 96 96 GLN H H 8.47 0.01 1 671 96 96 GLN HA H 4.29 0.01 1 672 96 96 GLN HB2 H 2.10 0.01 2 673 96 96 GLN HB3 H 1.97 0.01 2 674 96 96 GLN C C 175.91 0.05 1 675 96 96 GLN CA C 55.73 0.05 1 676 96 96 GLN CB C 29.43 0.05 1 677 96 96 GLN N N 121.42 0.03 1 678 97 97 GLN H H 8.60 0.01 1 679 97 97 GLN HA H 4.58 0.01 1 680 97 97 GLN HB2 H 2.11 0.01 2 681 97 97 GLN HB3 H 1.91 0.01 2 682 97 97 GLN C C 173.99 0.05 1 683 97 97 GLN CA C 53.63 0.05 1 684 97 97 GLN CB C 28.69 0.05 1 685 97 97 GLN N N 122.88 0.03 1 686 98 98 PRO HA H 4.46 0.01 1 687 98 98 PRO HB2 H 2.32 0.01 2 688 98 98 PRO HB3 H 1.91 0.01 2 689 98 98 PRO C C 176.99 0.05 1 690 98 98 PRO CA C 63.07 0.05 1 691 98 98 PRO CB C 32.25 0.05 1 692 98 98 PRO N N 137.23 0.03 1 693 99 99 SER H H 8.63 0.01 1 694 99 99 SER HA H 4.40 0.01 1 695 99 99 SER HB2 H 3.85 0.01 2 696 99 99 SER HB3 H 3.85 0.01 2 697 99 99 SER C C 174.31 0.05 1 698 99 99 SER CA C 58.41 0.05 1 699 99 99 SER CB C 63.72 0.05 1 700 99 99 SER N N 117.00 0.03 1 701 100 100 GLN H H 8.54 0.01 1 702 100 100 GLN HA H 4.65 0.01 1 703 100 100 GLN HB2 H 2.09 0.01 2 704 100 100 GLN HB3 H 1.91 0.01 2 705 100 100 GLN C C 173.98 0.05 1 706 100 100 GLN CA C 53.58 0.05 1 707 100 100 GLN CB C 29.00 0.05 1 708 100 100 GLN N N 122.98 0.03 1 709 101 101 PRO HA H 4.42 0.01 1 710 101 101 PRO HB2 H 2.30 0.01 2 711 101 101 PRO HB3 H 1.90 0.01 2 712 101 101 PRO C C 177.05 0.05 1 713 101 101 PRO CA C 63.13 0.05 1 714 101 101 PRO CB C 32.11 0.05 1 715 101 101 PRO N N 137.51 0.03 1 716 102 102 GLN H H 8.75 0.01 1 717 102 102 GLN HA H 4.30 0.01 1 718 102 102 GLN HB2 H 2.11 0.01 2 719 102 102 GLN HB3 H 2.01 0.01 2 720 102 102 GLN C C 176.34 0.05 1 721 102 102 GLN CA C 56.00 0.05 1 722 102 102 GLN CB C 29.54 0.05 1 723 102 102 GLN N N 121.33 0.03 1 724 103 103 SER H H 8.52 0.01 1 725 103 103 SER HA H 4.39 0.01 1 726 103 103 SER HB2 H 3.88 0.01 2 727 103 103 SER HB3 H 3.88 0.01 2 728 103 103 SER C C 174.51 0.05 1 729 103 103 SER CA C 58.39 0.05 1 730 103 103 SER CB C 63.74 0.05 1 731 103 103 SER N N 117.54 0.03 1 732 104 104 ALA H H 8.54 0.01 1 733 104 104 ALA HA H 4.32 0.01 1 734 104 104 ALA HB H 1.40 0.01 1 735 104 104 ALA C C 177.89 0.05 1 736 104 104 ALA CA C 52.79 0.05 1 737 104 104 ALA CB C 19.09 0.05 1 738 104 104 ALA N N 126.32 0.03 1 739 105 105 LEU H H 8.22 0.01 1 740 105 105 LEU HA H 4.28 0.01 1 741 105 105 LEU HB2 H 1.61 0.01 2 742 105 105 LEU HB3 H 1.61 0.01 2 743 105 105 LEU C C 177.63 0.05 1 744 105 105 LEU CA C 55.30 0.05 1 745 105 105 LEU CB C 42.28 0.05 1 746 105 105 LEU N N 120.78 0.03 1 747 106 106 GLU H H 8.35 0.01 1 748 106 106 GLU HA H 4.24 0.01 1 749 106 106 GLU HB2 H 1.96 0.01 2 750 106 106 GLU HB3 H 1.96 0.01 2 751 106 106 GLU C C 176.11 0.05 1 752 106 106 GLU CA C 56.43 0.05 1 753 106 106 GLU CB C 30.35 0.05 1 754 106 106 GLU N N 121.41 0.03 1 755 107 107 CYS H H 8.37 0.01 1 756 107 107 CYS HA H 4.42 0.01 1 757 107 107 CYS HB2 H 2.81 0.01 2 758 107 107 CYS HB3 H 2.81 0.01 2 759 107 107 CYS C C 173.98 0.05 1 760 107 107 CYS CA C 58.45 0.05 1 761 107 107 CYS CB C 28.12 0.05 1 762 107 107 CYS N N 120.60 0.03 1 763 108 108 HIS H H 8.67 0.01 1 764 108 108 HIS HA H 4.95 0.01 1 765 108 108 HIS HB2 H 3.11 0.01 2 766 108 108 HIS HB3 H 3.04 0.01 2 767 108 108 HIS C C 173.39 0.05 1 768 108 108 HIS CA C 54.18 0.05 1 769 108 108 HIS CB C 29.91 0.05 1 770 108 108 HIS N N 122.96 0.03 1 771 109 109 PRO HA H 4.42 0.01 1 772 109 109 PRO HB2 H 2.29 0.01 2 773 109 109 PRO HB3 H 1.91 0.01 2 774 109 109 PRO C C 177.20 0.05 1 775 109 109 PRO CA C 63.52 0.05 1 776 109 109 PRO CB C 32.11 0.05 1 777 109 109 PRO N N 137.61 0.03 1 778 110 110 GLU H H 9.11 0.01 1 779 110 110 GLU HA H 4.29 0.01 1 780 110 110 GLU HB2 H 2.09 0.01 2 781 110 110 GLU HB3 H 1.99 0.01 2 782 110 110 GLU C C 176.84 0.05 1 783 110 110 GLU CA C 56.78 0.05 1 784 110 110 GLU CB C 29.63 0.05 1 785 110 110 GLU N N 121.52 0.03 1 786 111 111 ARG H H 8.47 0.01 1 787 111 111 ARG HA H 4.33 0.01 1 788 111 111 ARG HB2 H 1.91 0.01 2 789 111 111 ARG HB3 H 1.82 0.01 2 790 111 111 ARG C C 176.92 0.05 1 791 111 111 ARG CA C 56.44 0.05 1 792 111 111 ARG CB C 30.75 0.05 1 793 111 111 ARG N N 122.36 0.03 1 794 112 112 GLY H H 8.55 0.01 1 795 112 112 GLY HA2 H 3.97 0.01 1 796 112 112 GLY HA3 H 3.97 0.01 1 797 112 112 GLY C C 173.88 0.05 1 798 112 112 GLY CA C 45.15 0.05 1 799 112 112 GLY N N 109.95 0.03 1 800 113 113 CYS H H 8.35 0.01 1 801 113 113 CYS HA H 4.54 0.01 1 802 113 113 CYS HB2 H 2.89 0.01 2 803 113 113 CYS HB3 H 2.89 0.01 2 804 113 113 CYS C C 174.57 0.05 1 805 113 113 CYS CA C 58.29 0.05 1 806 113 113 CYS CB C 28.23 0.05 1 807 113 113 CYS N N 119.06 0.03 1 808 114 114 VAL H H 8.45 0.01 1 809 114 114 VAL HA H 4.43 0.01 1 810 114 114 VAL HB H 2.09 0.01 1 811 114 114 VAL C C 174.40 0.05 1 812 114 114 VAL CA C 59.98 0.05 1 813 114 114 VAL CB C 32.56 0.05 1 814 114 114 VAL N N 124.72 0.03 1 815 115 115 PRO HA H 4.39 0.01 1 816 115 115 PRO HB2 H 2.26 0.01 2 817 115 115 PRO HB3 H 1.85 0.01 2 818 115 115 PRO C C 176.55 0.05 1 819 115 115 PRO CA C 62.88 0.05 1 820 115 115 PRO CB C 32.15 0.05 1 821 115 115 PRO N N 139.68 0.03 1 822 116 116 GLU H H 8.64 0.01 1 823 116 116 GLU HA H 4.53 0.01 1 824 116 116 GLU HB2 H 2.05 0.01 2 825 116 116 GLU HB3 H 1.89 0.01 2 826 116 116 GLU C C 175.02 0.05 1 827 116 116 GLU CA C 54.34 0.05 1 828 116 116 GLU CB C 29.54 0.05 1 829 116 116 GLU N N 123.05 0.03 1 830 117 117 PRO HA H 4.38 0.01 1 831 117 117 PRO HB2 H 2.31 0.01 2 832 117 117 PRO HB3 H 1.94 0.01 2 833 117 117 PRO C C 177.86 0.05 1 834 117 117 PRO CA C 63.72 0.05 1 835 117 117 PRO CB C 31.98 0.05 1 836 117 117 PRO N N 138.16 0.03 1 837 118 118 GLY H H 8.69 0.01 1 838 118 118 GLY HA2 H 3.93 0.01 1 839 118 118 GLY HA3 H 3.93 0.01 1 840 118 118 GLY C C 174.11 0.05 1 841 118 118 GLY CA C 45.17 0.05 1 842 118 118 GLY N N 109.68 0.03 1 843 119 119 ALA H H 8.12 0.01 1 844 119 119 ALA HA H 4.27 0.01 1 845 119 119 ALA HB H 1.40 0.01 1 846 119 119 ALA C C 177.86 0.05 1 847 119 119 ALA CA C 52.61 0.05 1 848 119 119 ALA CB C 19.31 0.05 1 849 119 119 ALA N N 123.78 0.03 1 850 120 120 ALA H H 8.44 0.01 1 851 120 120 ALA HA H 4.29 0.01 1 852 120 120 ALA HB H 1.38 0.01 1 853 120 120 ALA C C 178.16 0.05 1 854 120 120 ALA CA C 52.63 0.05 1 855 120 120 ALA CB C 19.03 0.05 1 856 120 120 ALA N N 123.60 0.03 1 857 121 121 VAL H H 8.22 0.01 1 858 121 121 VAL HA H 4.03 0.01 1 859 121 121 VAL HB H 2.05 0.01 1 860 121 121 VAL C C 176.39 0.05 1 861 121 121 VAL CA C 62.38 0.05 1 862 121 121 VAL CB C 32.76 0.05 1 863 121 121 VAL N N 120.21 0.03 1 864 122 122 ALA H H 8.49 0.01 1 865 122 122 ALA HA H 4.26 0.01 1 866 122 122 ALA HB H 1.39 0.01 1 867 122 122 ALA C C 177.81 0.05 1 868 122 122 ALA CA C 52.67 0.05 1 869 122 122 ALA CB C 19.20 0.05 1 870 122 122 ALA N N 128.15 0.03 1 871 123 123 ALA H H 8.44 0.01 1 872 123 123 ALA HA H 4.28 0.01 1 873 123 123 ALA HB H 1.39 0.01 1 874 123 123 ALA C C 178.17 0.05 1 875 123 123 ALA CA C 52.65 0.05 1 876 123 123 ALA CB C 19.07 0.05 1 877 123 123 ALA N N 123.64 0.03 1 878 124 124 SER H H 8.38 0.01 1 879 124 124 SER HA H 4.40 0.01 1 880 124 124 SER HB2 H 3.89 0.01 2 881 124 124 SER HB3 H 3.89 0.01 2 882 124 124 SER C C 174.84 0.05 1 883 124 124 SER CA C 58.45 0.05 1 884 124 124 SER CB C 63.71 0.05 1 885 124 124 SER N N 115.36 0.03 1 886 125 125 LYS H H 8.45 0.01 1 887 125 125 LYS HA H 4.33 0.01 1 888 125 125 LYS HB2 H 1.89 0.01 2 889 125 125 LYS HB3 H 1.78 0.01 2 890 125 125 LYS C C 177.01 0.05 1 891 125 125 LYS CA C 56.48 0.05 1 892 125 125 LYS CB C 32.95 0.05 1 893 125 125 LYS N N 123.42 0.03 1 894 126 126 GLY H H 8.44 0.01 1 895 126 126 GLY HA2 H 3.93 0.01 1 896 126 126 GLY HA3 H 3.93 0.01 1 897 126 126 GLY C C 173.74 0.05 1 898 126 126 GLY CA C 44.90 0.05 1 899 126 126 GLY N N 109.68 0.03 1 900 127 127 LEU H H 8.26 0.01 1 901 127 127 LEU HA H 4.61 0.01 1 902 127 127 LEU HB2 H 1.57 0.01 2 903 127 127 LEU HB3 H 1.57 0.01 2 904 127 127 LEU C C 175.50 0.05 1 905 127 127 LEU CA C 53.11 0.05 1 906 127 127 LEU CB C 41.49 0.05 1 907 127 127 LEU N N 123.05 0.03 1 908 128 128 PRO HA H 4.41 0.01 1 909 128 128 PRO HB2 H 2.30 0.01 2 910 128 128 PRO HB3 H 1.88 0.01 2 911 128 128 PRO C C 176.91 0.05 1 912 128 128 PRO CA C 63.08 0.05 1 913 128 128 PRO CB C 31.97 0.05 1 914 128 128 PRO N N 136.45 0.03 1 915 129 129 GLN H H 8.62 0.01 1 916 129 129 GLN HA H 4.26 0.01 1 917 129 129 GLN HB2 H 2.06 0.01 2 918 129 129 GLN HB3 H 1.97 0.01 2 919 129 129 GLN C C 175.91 0.05 1 920 129 129 GLN CA C 55.73 0.05 1 921 129 129 GLN CB C 29.66 0.05 1 922 129 129 GLN N N 120.95 0.03 1 923 130 130 GLN H H 8.58 0.01 1 924 130 130 GLN HA H 4.33 0.01 1 925 130 130 GLN HB2 H 2.06 0.01 2 926 130 130 GLN HB3 H 1.96 0.01 2 927 130 130 GLN C C 175.67 0.05 1 928 130 130 GLN CA C 55.43 0.05 1 929 130 130 GLN CB C 29.59 0.05 1 930 130 130 GLN N N 122.55 0.03 1 931 131 131 LEU H H 8.58 0.01 1 932 131 131 LEU HA H 4.60 0.01 1 933 131 131 LEU HB2 H 1.58 0.01 2 934 131 131 LEU HB3 H 1.58 0.01 2 935 131 131 LEU C C 175.15 0.05 1 936 131 131 LEU CA C 53.10 0.05 1 937 131 131 LEU CB C 41.47 0.05 1 938 131 131 LEU N N 126.19 0.03 1 939 132 132 PRO HA H 4.40 0.01 1 940 132 132 PRO HB2 H 2.28 0.01 2 941 132 132 PRO HB3 H 1.88 0.01 2 942 132 132 PRO C C 176.22 0.05 1 943 132 132 PRO CA C 62.72 0.05 1 944 132 132 PRO CB C 32.04 0.05 1 945 132 132 PRO N N 136.10 0.03 1 946 133 133 ALA H H 8.51 0.01 1 947 133 133 ALA HA H 4.57 0.01 1 948 133 133 ALA HB H 1.34 0.01 1 949 133 133 ALA C C 175.10 0.05 1 950 133 133 ALA CA C 50.33 0.05 1 951 133 133 ALA CB C 17.96 0.05 1 952 133 133 ALA N N 126.20 0.03 1 953 134 134 PRO HA H 4.69 0.01 1 954 134 134 PRO HB2 H 2.34 0.01 2 955 134 134 PRO HB3 H 1.96 0.01 2 956 134 134 PRO C C 174.07 0.05 1 957 134 134 PRO CA C 61.33 0.05 1 958 134 134 PRO CB C 30.64 0.05 1 959 134 134 PRO N N 137.49 0.03 1 960 135 135 PRO HA H 4.23 0.01 1 961 135 135 PRO HB2 H 2.23 0.01 2 962 135 135 PRO HB3 H 1.89 0.01 2 963 135 135 PRO CA C 64.61 0.05 1 964 135 135 PRO CB C 32.00 0.05 1 965 135 135 PRO N N 140.30 0.03 1 stop_ save_