data_6493 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment of the 1H, 13C, and 15N resonances of URNdesign, a computationally redisgned RRM protein ; _BMRB_accession_number 6493 _BMRB_flat_file_name bmr6493.str _Entry_type original _Submission_date 2005-02-07 _Accession_date 2005-02-07 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Backbone assignments of URNdesign' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dobson Neil . . 2 Dantas Gautam . . 3 Varani Gabriele . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 591 "13C chemical shifts" 443 "15N chemical shifts" 104 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-11-03 original author . stop_ _Original_release_date 2005-11-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Letter to the Editor: 1H, 13C and 15N resonance assignments of URNdesign, a computationally redesigned RRM protein' _Citation_status submitted _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dobson Neil . . 2 Dantas Gautam . . 3 Varani Gabriele . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword 'Computational design' 'NMR assignments' RRM 'U1A protein' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name URNdesign _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label URNdesign $URNdesign stop_ _System_molecular_weight 11454 _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_URNdesign _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common URNdesign _Molecular_mass 11453 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; MDSPDLGSTPPHTEPSQVVL ITNINPEVPKEKLQALLYAL ASSQGDILDIVVDLSDDNSG KAYIVFATQESAQAFVEAFQ GYPFQGNPLVITFSETPQSQ VAEDGSL ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 SER 4 PRO 5 ASP 6 LEU 7 GLY 8 SER 9 THR 10 PRO 11 PRO 12 HIS 13 THR 14 GLU 15 PRO 16 SER 17 GLN 18 VAL 19 VAL 20 LEU 21 ILE 22 THR 23 ASN 24 ILE 25 ASN 26 PRO 27 GLU 28 VAL 29 PRO 30 LYS 31 GLU 32 LYS 33 LEU 34 GLN 35 ALA 36 LEU 37 LEU 38 TYR 39 ALA 40 LEU 41 ALA 42 SER 43 SER 44 GLN 45 GLY 46 ASP 47 ILE 48 LEU 49 ASP 50 ILE 51 VAL 52 VAL 53 ASP 54 LEU 55 SER 56 ASP 57 ASP 58 ASN 59 SER 60 GLY 61 LYS 62 ALA 63 TYR 64 ILE 65 VAL 66 PHE 67 ALA 68 THR 69 GLN 70 GLU 71 SER 72 ALA 73 GLN 74 ALA 75 PHE 76 VAL 77 GLU 78 ALA 79 PHE 80 GLN 81 GLY 82 TYR 83 PRO 84 PHE 85 GLN 86 GLY 87 ASN 88 PRO 89 LEU 90 VAL 91 ILE 92 THR 93 PHE 94 SER 95 GLU 96 THR 97 PRO 98 GLN 99 SER 100 GLN 101 VAL 102 ALA 103 GLU 104 ASP 105 GLY 106 SER 107 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-12-27 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 2A3J "Structure Of Urndesign, A Complete Computational Redesign Of Human U1a Protein" 100.00 127 100.00 100.00 1.17e-69 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $URNdesign . . . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Cell_type _Vector_name $URNdesign 'recombinant technology' . . . . 'E. coli' pET 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 $URNdesign 1.0 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500MHz_Spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500MHz _Details 'Bruker Advance with TXI HCN triple resonance probe with triple axis gradients' save_ save_750MHz_Spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750MHz _Details 'Bruker Advance with TXI HCN triple resonance probe with z-axis gradients' save_ save_600MHz_Spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model . _Field_strength 600MHz _Details 'spectrometer with cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_1H15N-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N-HSQC _Sample_label $sample_1 save_ save_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_HBHA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CO)NH _Sample_label $sample_1 save_ save_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample_1 save_ save_3D_15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N_TOCSY _Sample_label $sample_1 save_ save_HCCH_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH_TOCSY _Sample_label $sample_1 save_ save_3D_15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N_NOESY _Sample_label $sample_1 save_ save_3D_13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C_NOESY _Sample_label $sample_1 save_ save_2D_D2O_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name 2D_D2O_TOCSY _Sample_label $sample_1 save_ save_2D_D2O_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name 2D_D2O_NOESY _Sample_label $sample_1 save_ save_1H15N-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 0.2 pH temperature 298 0.5 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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 stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name URNdesign _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 3 SER HA H 4.41 . 1 2 3 3 SER HB2 H 3.97 . 2 3 3 3 SER HB3 H 3.75 . 2 4 3 3 SER CA C 55.0 . 1 5 3 3 SER CB C 62.9 . 1 6 4 4 PRO HA H 4.35 . 1 7 4 4 PRO HB2 H 2.15 . 2 8 4 4 PRO HB3 H 1.79 . 2 9 4 4 PRO HG2 H 1.90 . 1 10 4 4 PRO HG3 H 1.90 . 1 11 4 4 PRO HD2 H 3.65 . 2 12 4 4 PRO HD3 H 3.54 . 2 13 4 4 PRO C C 173.4 . 1 14 4 4 PRO CA C 61.20 . 1 15 4 4 PRO CB C 29.70 . 1 16 4 4 PRO CG C 24.9 . 1 17 4 4 PRO CD C 48.1 . 1 18 5 5 ASP H H 8.23 . 1 19 5 5 ASP HA H 4.47 . 1 20 5 5 ASP HB2 H 2.61 . 2 21 5 5 ASP HB3 H 2.48 . 2 22 5 5 ASP C C 173.30 . 1 23 5 5 ASP CA C 52.0 . 1 24 5 5 ASP CB C 28.40 . 1 25 5 5 ASP N N 119.10 . 1 26 6 6 LEU H H 8.10 . 1 27 6 6 LEU HA H 4.23 . 1 28 6 6 LEU HB2 H 1.54 . 2 29 6 6 LEU HB3 H 1.69 . 2 30 6 6 LEU HG H 1.51 . 1 31 6 6 LEU HD1 H 0.82 . 2 32 6 6 LEU HD2 H 0.75 . 2 33 6 6 LEU C C 175.00 . 1 34 6 6 LEU CA C 53.10 . 1 35 6 6 LEU CB C 39.60 . 1 36 6 6 LEU CG C 24.40 . 1 37 6 6 LEU CD1 C 22.5 . 2 38 6 6 LEU CD2 C 20.6 . 2 39 6 6 LEU N N 122.60 . 1 40 7 7 GLY H H 8.33 . 1 41 7 7 GLY HA2 H 3.86 . 1 42 7 7 GLY HA3 H 3.86 . 1 43 7 7 GLY C C 175.60 . 1 44 7 7 GLY CA C 47.45 . 1 45 7 7 GLY N N 109.27 . 1 46 8 8 SER H H 8.00 . 1 47 8 8 SER HA H 4.41 . 1 48 8 8 SER HB2 H 3.72 . 1 49 8 8 SER HB3 H 3.72 . 1 50 8 8 SER C C 175.65 . 1 51 8 8 SER CA C 59.95 . 1 52 8 8 SER CB C 65.95 . 1 53 8 8 SER N N 114.70 . 1 54 9 9 THR H H 8.10 . 1 55 9 9 THR HA H 4.48 . 1 56 9 9 THR HB H 4.00 . 1 57 9 9 THR HG2 H 1.13 . 1 58 9 9 THR CA C 61.95 . 1 59 9 9 THR CB C 71.85 . 1 60 9 9 THR CG2 C 23.25 . 1 61 9 9 THR N N 118.71 . 1 62 10 10 PRO HA H 4.56 . 1 63 10 10 PRO HB2 H 2.25 . 2 64 10 10 PRO HB3 H 1.76 . 2 65 10 10 PRO HG2 H 1.93 . 2 66 10 10 PRO HG3 H 1.92 . 2 67 10 10 PRO HD2 H 3.77 . 2 68 10 10 PRO HD3 H 3.57 . 2 69 10 10 PRO CA C 65.45 . 1 70 10 10 PRO CB C 32.75 . 1 71 10 10 PRO CG C 29.15 . 1 72 10 10 PRO CD C 53.15 . 1 73 11 11 PRO HA H 4.32 . 1 74 11 11 PRO HB2 H 2.17 . 2 75 11 11 PRO HB3 H 1.76 . 2 76 11 11 PRO HG2 H 1.9 . 1 77 11 11 PRO HG3 H 1.9 . 1 78 11 11 PRO HD2 H 3.70 . 2 79 11 11 PRO HD3 H 3.55 . 2 80 11 11 PRO C C 177.70 . 1 81 11 11 PRO CA C 64.95 . 1 82 11 11 PRO CB C 34.15 . 1 83 11 11 PRO CG C 28.95 . 1 84 11 11 PRO CD C 52.65 . 1 85 12 12 HIS H H 8.46 . 1 86 12 12 HIS HA H 4.63 . 1 87 12 12 HIS HB2 H 3.11 . 1 88 12 12 HIS HB3 H 3.11 . 1 89 12 12 HIS C C 176.30 . 1 90 12 12 HIS CA C 57.85 . 1 91 12 12 HIS CB C 31.65 . 1 92 12 12 HIS N N 119.65 . 1 93 13 13 THR H H 8.04 . 1 94 13 13 THR HA H 4.25 . 1 95 13 13 THR HB H 4.03 . 1 96 13 13 THR HG2 H 1.09 . 1 97 13 13 THR C C 175.15 . 1 98 13 13 THR CA C 63.55 . 1 99 13 13 THR CB C 72.15 . 1 100 13 13 THR CG2 C 23.75 . 1 101 13 13 THR N N 117.25 . 1 102 14 14 GLU H H 8.33 . 1 103 14 14 GLU HA H 4.43 . 1 104 14 14 GLU HB2 H 1.93 . 2 105 14 14 GLU HB3 H 1.74 . 2 106 14 14 GLU HG2 H 2.19 . 1 107 14 14 GLU HG3 H 2.19 . 1 108 14 14 GLU CA C 55.95 . 1 109 14 14 GLU CB C 31.75 . 1 110 14 14 GLU CG C 38.15 . 1 111 14 14 GLU N N 124.99 . 1 112 15 15 PRO HA H 3.15 . 1 113 15 15 PRO HB2 H 1.70 . 2 114 15 15 PRO HB3 H 1.52 . 2 115 15 15 PRO HG2 H 1.80 . 1 116 15 15 PRO HG3 H 1.80 . 1 117 15 15 PRO HD2 H 3.61 . 2 118 15 15 PRO HD3 H 3.48 . 2 119 15 15 PRO C C 176.85 . 1 120 15 15 PRO CA C 64.75 . 1 121 15 15 PRO CB C 33.95 . 1 122 15 15 PRO CG C 29.15 . 1 123 15 15 PRO CD C 52.25 . 1 124 16 16 SER H H 7.08 . 1 125 16 16 SER HA H 4.41 . 1 126 16 16 SER HB2 H 3.95 . 2 127 16 16 SER HB3 H 3.75 . 2 128 16 16 SER C C 174.45 . 1 129 16 16 SER CA C 58.65 . 1 130 16 16 SER CB C 66.95 . 1 131 16 16 SER N N 114.55 . 1 132 17 17 GLN H H 8.35 . 1 133 17 17 GLN HA H 4.32 . 1 134 17 17 GLN HB2 H 2.08 . 2 135 17 17 GLN HB3 H 2.02 . 2 136 17 17 GLN HG2 H 2.11 . 2 137 17 17 GLN HG3 H 2.02 . 2 138 17 17 GLN HE21 H 7.64 . 2 139 17 17 GLN HE22 H 6.81 . 2 140 17 17 GLN C C 177.25 . 1 141 17 17 GLN CA C 58.65 . 1 142 17 17 GLN CB C 32.65 . 1 143 17 17 GLN CG C 36.95 . 1 144 17 17 GLN N N 117.05 . 1 145 17 17 GLN NE2 N 110.90 . 1 146 18 18 VAL H H 8.39 . 1 147 18 18 VAL HA H 4.85 . 1 148 18 18 VAL HB H 2.03 . 1 149 18 18 VAL HG1 H 0.91 . 2 150 18 18 VAL HG2 H 0.82 . 2 151 18 18 VAL C C 176.75 . 1 152 18 18 VAL CA C 64.15 . 1 153 18 18 VAL CB C 34.55 . 1 154 18 18 VAL CG1 C 24.2 . 2 155 18 18 VAL CG2 C 23.7 . 2 156 18 18 VAL N N 121.95 . 1 157 19 19 VAL H H 8.97 . 1 158 19 19 VAL HA H 4.74 . 1 159 19 19 VAL HB H 1.97 . 1 160 19 19 VAL HG1 H 0.93 . 2 161 19 19 VAL HG2 H 0.81 . 2 162 19 19 VAL C C 174.55 . 1 163 19 19 VAL CA C 61.85 . 1 164 19 19 VAL CB C 36.05 . 1 165 19 19 VAL CG1 C 23.5 . 2 166 19 19 VAL CG2 C 24.5 . 2 167 19 19 VAL N N 123.25 . 1 168 20 20 LEU H H 8.97 . 1 169 20 20 LEU HA H 4.80 . 1 170 20 20 LEU HB2 H 1.53 . 2 171 20 20 LEU HB3 H 1.06 . 2 172 20 20 LEU HG H 1.18 . 1 173 20 20 LEU HD1 H 0.62 . 2 174 20 20 LEU HD2 H 0.14 . 2 175 20 20 LEU C C 176.15 . 1 176 20 20 LEU CA C 55.58 . 1 177 20 20 LEU CB C 46.05 . 1 178 20 20 LEU CG C 28.95 . 1 179 20 20 LEU CD1 C 28.0 . 2 180 20 20 LEU CD2 C 23.6 . 2 181 20 20 LEU N N 126.80 . 1 182 21 21 ILE H H 9.31 . 1 183 21 21 ILE HA H 4.89 . 1 184 21 21 ILE HB H 1.56 . 1 185 21 21 ILE HG12 H 1.53 . 4 186 21 21 ILE HG13 H 0.93 . 4 187 21 21 ILE HG2 H 0.79 . 4 188 21 21 ILE HD1 H 0.70 . 1 189 21 21 ILE C C 176.75 . 1 190 21 21 ILE CA C 61.95 . 1 191 21 21 ILE CB C 41.85 . 1 192 21 21 ILE CG1 C 30.2 . 2 193 21 21 ILE CG2 C 22.9 . 2 194 21 21 ILE CD1 C 17.45 . 1 195 21 21 ILE N N 127.60 . 1 196 22 22 THR H H 8.93 . 1 197 22 22 THR HA H 4.86 . 1 198 22 22 THR HB H 4.27 . 1 199 22 22 THR HG2 H 1.03 . 1 200 22 22 THR C C 174.95 . 1 201 22 22 THR CA C 62.15 . 1 202 22 22 THR CB C 73.45 . 1 203 22 22 THR CG2 C 23.05 . 1 204 22 22 THR N N 116.30 . 1 205 23 23 ASN H H 8.59 . 1 206 23 23 ASN HA H 4.31 . 1 207 23 23 ASN HB2 H 3.63 . 2 208 23 23 ASN HB3 H 2.43 . 2 209 23 23 ASN HD21 H 8.13 . 2 210 23 23 ASN HD22 H 7.02 . 2 211 23 23 ASN C C 176.75 . 1 212 23 23 ASN CA C 56.15 . 1 213 23 23 ASN CB C 40.95 . 1 214 23 23 ASN N N 114.90 . 1 215 23 23 ASN ND2 N 110.80 . 1 216 24 24 ILE H H 7.39 . 1 217 24 24 ILE HA H 3.84 . 1 218 24 24 ILE HB H 1.12 . 1 219 24 24 ILE HG12 H 1.19 . 4 220 24 24 ILE HG13 H 0.63 . 4 221 24 24 ILE HG2 H 0.78 . 4 222 24 24 ILE HD1 H 0.44 . 1 223 24 24 ILE C C 177.35 . 1 224 24 24 ILE CA C 62.75 . 1 225 24 24 ILE CB C 40.95 . 1 226 24 24 ILE CG1 C 29.6 . 2 227 24 24 ILE CG2 C 20.5 . 2 228 24 24 ILE CD1 C 15.85 . 1 229 24 24 ILE N N 117.24 . 1 230 25 25 ASN H H 8.95 . 1 231 25 25 ASN HA H 4.50 . 1 232 25 25 ASN HB2 H 2.85 . 2 233 25 25 ASN HB3 H 2.71 . 2 234 25 25 ASN HD21 H 7.66 . 2 235 25 25 ASN HD22 H 7.05 . 2 236 25 25 ASN CA C 53.45 . 1 237 25 25 ASN CB C 41.15 . 1 238 25 25 ASN N N 128.89 . 1 239 25 25 ASN ND2 N 111.30 . 1 240 26 26 PRO HA H 4.36 . 1 241 26 26 PRO HB2 H 2.02 . 2 242 26 26 PRO HB3 H 1.93 . 2 243 26 26 PRO HG2 H 1.83 . 1 244 26 26 PRO HG3 H 1.83 . 1 245 26 26 PRO HD2 H 3.91 . 2 246 26 26 PRO HD3 H 3.75 . 2 247 26 26 PRO C C 175.90 . 1 248 26 26 PRO CA C 65.55 . 1 249 26 26 PRO CB C 34.35 . 1 250 26 26 PRO CG C 28.95 . 1 251 26 26 PRO CD C 52.95 . 1 252 27 27 GLU H H 8.11 . 1 253 27 27 GLU HA H 4.11 . 1 254 27 27 GLU HB2 H 2.00 . 2 255 27 27 GLU HB3 H 1.79 . 2 256 27 27 GLU HG2 H 2.19 . 2 257 27 27 GLU HG3 H 2.10 . 2 258 27 27 GLU C C 178.10 . 1 259 27 27 GLU CA C 58.55 . 1 260 27 27 GLU CB C 31.45 . 1 261 27 27 GLU CG C 39.05 . 1 262 27 27 GLU N N 118.30 . 1 263 28 28 VAL H H 7.10 . 1 264 28 28 VAL HA H 4.12 . 1 265 28 28 VAL HB H 1.92 . 1 266 28 28 VAL HG1 H 0.85 . 1 267 28 28 VAL HG2 H 0.85 . 1 268 28 28 VAL CA C 62.25 . 1 269 28 28 VAL CB C 34.75 . 1 270 28 28 VAL CG1 C 23.2 . 1 271 28 28 VAL CG2 C 23.2 . 1 272 28 28 VAL N N 122.19 . 1 273 29 29 PRO HA H 4.29 . 1 274 29 29 PRO HB2 H 2.40 . 2 275 29 29 PRO HB3 H 1.78 . 2 276 29 29 PRO HG2 H 2.00 . 2 277 29 29 PRO HG3 H 1.98 . 2 278 29 29 PRO HD2 H 4.00 . 2 279 29 29 PRO HD3 H 3.40 . 2 280 29 29 PRO C C 179.65 . 1 281 29 29 PRO CA C 65.25 . 1 282 29 29 PRO CB C 34.65 . 1 283 29 29 PRO CG C 29.75 . 1 284 29 29 PRO CD C 52.95 . 1 285 30 30 LYS H H 8.80 . 1 286 30 30 LYS HA H 3.70 . 1 287 30 30 LYS HB2 H 1.83 . 2 288 30 30 LYS HB3 H 1.71 . 2 289 30 30 LYS HG2 H 1.32 . 1 290 30 30 LYS HG3 H 1.32 . 1 291 30 30 LYS HD2 H 1.63 . 1 292 30 30 LYS HD3 H 1.63 . 1 293 30 30 LYS HE2 H 2.96 . 1 294 30 30 LYS HE3 H 2.96 . 1 295 30 30 LYS C C 179.15 . 1 296 30 30 LYS CA C 62.65 . 1 297 30 30 LYS CB C 34.65 . 1 298 30 30 LYS CG C 26.85 . 1 299 30 30 LYS CD C 31.45 . 1 300 30 30 LYS CE C 44.45 . 1 301 30 30 LYS N N 125.15 . 1 302 31 31 GLU H H 9.37 . 1 303 31 31 GLU HA H 4.05 . 1 304 31 31 GLU HB2 H 1.94 . 1 305 31 31 GLU HB3 H 1.94 . 1 306 31 31 GLU HG2 H 2.24 . 1 307 31 31 GLU HG3 H 2.24 . 1 308 31 31 GLU C C 180.45 . 1 309 31 31 GLU CA C 61.65 . 1 310 31 31 GLU CB C 30.25 . 1 311 31 31 GLU CG C 38.45 . 1 312 31 31 GLU N N 117.25 . 1 313 32 32 LYS H H 7.06 . 1 314 32 32 LYS HA H 4.20 . 1 315 32 32 LYS HB2 H 1.78 . 1 316 32 32 LYS HB3 H 1.78 . 1 317 32 32 LYS HG2 H 1.39 . 2 318 32 32 LYS HG3 H 1.24 . 2 319 32 32 LYS HD2 H 1.57 . 1 320 32 32 LYS HD3 H 1.57 . 1 321 32 32 LYS HE2 H 2.86 . 2 322 32 32 LYS HE3 H 2.80 . 2 323 32 32 LYS C C 179.25 . 1 324 32 32 LYS CA C 60.05 . 1 325 32 32 LYS CB C 34.45 . 1 326 32 32 LYS CG C 27.25 . 1 327 32 32 LYS CD C 31.15 . 1 328 32 32 LYS CE C 43.95 . 1 329 32 32 LYS N N 120.35 . 1 330 33 33 LEU H H 8.10 . 1 331 33 33 LEU HA H 3.87 . 1 332 33 33 LEU HB2 H 1.69 . 2 333 33 33 LEU HB3 H 1.53 . 2 334 33 33 LEU HG H 1.45 . 1 335 33 33 LEU HD1 H 0.86 . 2 336 33 33 LEU HD2 H 0.84 . 2 337 33 33 LEU C C 179.65 . 1 338 33 33 LEU CA C 60.35 . 1 339 33 33 LEU CB C 44.35 . 1 340 33 33 LEU CG C 28.75 . 1 341 33 33 LEU CD1 C 27.1 . 1 342 33 33 LEU CD2 C 27.1 . 1 343 33 33 LEU N N 120.05 . 1 344 34 34 GLN H H 8.52 . 1 345 34 34 GLN HA H 3.51 . 1 346 34 34 GLN HB2 H 2.07 . 2 347 34 34 GLN HB3 H 2.00 . 2 348 34 34 GLN HG2 H 2.16 . 1 349 34 34 GLN HG3 H 2.16 . 1 350 34 34 GLN HE21 H 7.30 . 2 351 34 34 GLN HE22 H 6.78 . 2 352 34 34 GLN C C 178.45 . 1 353 34 34 GLN CA C 62.55 . 1 354 34 34 GLN CB C 30.65 . 1 355 34 34 GLN CG C 36.25 . 1 356 34 34 GLN N N 117.05 . 1 357 34 34 GLN NE2 N 110.40 . 1 358 35 35 ALA H H 7.39 . 1 359 35 35 ALA HA H 4.10 . 1 360 35 35 ALA HB H 1.44 . 1 361 35 35 ALA C C 182.85 . 1 362 35 35 ALA CA C 57.15 . 1 363 35 35 ALA CB C 20.45 . 1 364 35 35 ALA N N 120.35 . 1 365 36 36 LEU H H 8.44 . 1 366 36 36 LEU HA H 4.14 . 1 367 36 36 LEU HB2 H 2.04 . 2 368 36 36 LEU HB3 H 1.61 . 2 369 36 36 LEU HG H 1.82 . 1 370 36 36 LEU HD1 H 0.68 . 2 371 36 36 LEU HD2 H 0.79 . 2 372 36 36 LEU C C 181.85 . 1 373 36 36 LEU CA C 59.75 . 1 374 36 36 LEU CB C 44.45 . 1 375 36 36 LEU CG C 28.55 . 1 376 36 36 LEU CD1 C 27.5 . 2 377 36 36 LEU CD2 C 24.5 . 2 378 36 36 LEU N N 120.15 . 1 379 37 37 LEU H H 8.53 . 1 380 37 37 LEU HA H 3.79 . 1 381 37 37 LEU HB2 H 1.73 . 2 382 37 37 LEU HB3 H 0.85 . 2 383 37 37 LEU HG H 1.60 . 1 384 37 37 LEU HD1 H 0.35 . 2 385 37 37 LEU HD2 H 0.15 . 2 386 37 37 LEU C C 180.35 . 1 387 37 37 LEU CA C 59.55 . 1 388 37 37 LEU CB C 43.75 . 1 389 37 37 LEU CG C 28.45 . 1 390 37 37 LEU CD1 C 27.7 . 2 391 37 37 LEU CD2 C 23.9 . 2 392 37 37 LEU N N 119.55 . 1 393 38 38 TYR H H 8.36 . 1 394 38 38 TYR HA H 3.53 . 1 395 38 38 TYR HB2 H 2.98 . 1 396 38 38 TYR HB3 H 2.98 . 1 397 38 38 TYR HD1 H 6.83 . 1 398 38 38 TYR HD2 H 6.83 . 1 399 38 38 TYR HE1 H 6.63 . 1 400 38 38 TYR HE2 H 6.63 . 1 401 38 38 TYR C C 179.75 . 1 402 38 38 TYR CA C 64.65 . 1 403 38 38 TYR CB C 40.15 . 1 404 38 38 TYR CD1 C 129.6 . 1 405 38 38 TYR CD2 C 129.6 . 1 406 38 38 TYR CE1 C 115.5 . 1 407 38 38 TYR CE2 C 115.5 . 1 408 38 38 TYR N N 120.35 . 1 409 39 39 ALA H H 7.76 . 1 410 39 39 ALA HA H 3.91 . 1 411 39 39 ALA HB H 1.47 . 1 412 39 39 ALA C C 181.25 . 1 413 39 39 ALA CA C 57.05 . 1 414 39 39 ALA CB C 20.15 . 1 415 39 39 ALA N N 121.85 . 1 416 40 40 LEU H H 7.45 . 1 417 40 40 LEU HA H 3.89 . 1 418 40 40 LEU HB2 H 1.41 . 2 419 40 40 LEU HB3 H 0.99 . 2 420 40 40 LEU HG H 1.16 . 1 421 40 40 LEU HD1 H 0.32 . 2 422 40 40 LEU HD2 H 0.31 . 2 423 40 40 LEU C C 180.35 . 1 424 40 40 LEU CA C 59.35 . 1 425 40 40 LEU CB C 44.55 . 1 426 40 40 LEU CG C 27.75 . 1 427 40 40 LEU CD1 C 26.7 . 2 428 40 40 LEU CD2 C 25.7 . 2 429 40 40 LEU N N 117.35 . 1 430 41 41 ALA H H 8.34 . 1 431 41 41 ALA HA H 3.91 . 1 432 41 41 ALA HB H 0.74 . 1 433 41 41 ALA C C 180.45 . 1 434 41 41 ALA CA C 56.95 . 1 435 41 41 ALA CB C 20.75 . 1 436 41 41 ALA N N 120.45 . 1 437 42 42 SER H H 8.18 . 1 438 42 42 SER HA H 4.40 . 1 439 42 42 SER HB2 H 3.76 . 2 440 42 42 SER HB3 H 3.33 . 2 441 42 42 SER C C 177.05 . 1 442 42 42 SER CA C 62.75 . 1 443 42 42 SER CB C 64.45 . 1 444 42 42 SER N N 112.55 . 1 445 43 43 SER H H 7.31 . 1 446 43 43 SER HA H 4.25 . 1 447 43 43 SER HB2 H 4.02 . 1 448 43 43 SER HB3 H 4.02 . 1 449 43 43 SER C C 176.65 . 1 450 43 43 SER CA C 62.45 . 1 451 43 43 SER CB C 65.45 . 1 452 43 43 SER N N 116.15 . 1 453 44 44 GLN H H 7.98 . 1 454 44 44 GLN HA H 4.40 . 1 455 44 44 GLN HB2 H 2.45 . 2 456 44 44 GLN HB3 H 1.95 . 2 457 44 44 GLN HG2 H 2.61 . 2 458 44 44 GLN HG3 H 2.18 . 2 459 44 44 GLN HE21 H 7.15 . 2 460 44 44 GLN HE22 H 6.15 . 2 461 44 44 GLN C C 177.25 . 1 462 44 44 GLN CA C 56.65 . 1 463 44 44 GLN CB C 31.65 . 1 464 44 44 GLN CG C 35.75 . 1 465 44 44 GLN N N 118.35 . 1 466 44 44 GLN NE2 N 111.40 . 1 467 45 45 GLY H H 7.44 . 1 468 45 45 GLY HA2 H 4.19 . 2 469 45 45 GLY HA3 H 3.90 . 2 470 45 45 GLY C C 172.05 . 1 471 45 45 GLY CA C 47.15 . 1 472 45 45 GLY N N 106.55 . 1 473 46 46 ASP H H 8.22 . 1 474 46 46 ASP HA H 4.53 . 1 475 46 46 ASP HB2 H 2.48 . 1 476 46 46 ASP HB3 H 2.48 . 1 477 46 46 ASP C C 177.25 . 1 478 46 46 ASP CA C 56.95 . 1 479 46 46 ASP CB C 43.25 . 1 480 46 46 ASP N N 177.25 . 1 481 47 47 ILE H H 8.40 . 1 482 47 47 ILE HA H 3.87 . 1 483 47 47 ILE HB H 1.54 . 1 484 47 47 ILE HG12 H 0.87 . 4 485 47 47 ILE HG13 H 0.47 . 4 486 47 47 ILE HG2 H 0.31 . 4 487 47 47 ILE HD1 H -0.08 . 1 488 47 47 ILE C C 177.55 . 1 489 47 47 ILE CA C 61.65 . 1 490 47 47 ILE CB C 41.45 . 1 491 47 47 ILE CG1 C 28.8 . 2 492 47 47 ILE CG2 C 20.6 . 2 493 47 47 ILE CD1 C 15.65 . 1 494 47 47 ILE N N 123.25 . 1 495 48 48 LEU H H 8.97 . 1 496 48 48 LEU HA H 4.28 . 1 497 48 48 LEU HB2 H 1.30 . 1 498 48 48 LEU HB3 H 1.30 . 1 499 48 48 LEU HG H 1.20 . 1 500 48 48 LEU HD1 H 0.73 . 2 501 48 48 LEU HD2 H 0.68 . 2 502 48 48 LEU C C 177.15 . 1 503 48 48 LEU CA C 57.65 . 1 504 48 48 LEU CB C 43.75 . 1 505 48 48 LEU CG C 29.35 . 1 506 48 48 LEU CD1 C 27.5 . 2 507 48 48 LEU CD2 C 24.0 . 2 508 48 48 LEU N N 126.35 . 1 509 49 49 ASP H H 7.31 . 1 510 49 49 ASP HA H 4.64 . 1 511 49 49 ASP HB2 H 2.45 . 2 512 49 49 ASP HB3 H 2.05 . 2 513 49 49 ASP C C 175.25 . 1 514 49 49 ASP CA C 56.05 . 1 515 49 49 ASP CB C 45.95 . 1 516 49 49 ASP N N 116.15 . 1 517 50 50 ILE H H 7.97 . 1 518 50 50 ILE HA H 4.71 . 1 519 50 50 ILE HB H 1.51 . 1 520 50 50 ILE HG12 H 1.36 . 4 521 50 50 ILE HG13 H 0.70 . 4 522 50 50 ILE HG2 H 0.59 . 4 523 50 50 ILE HD1 H 0.53 . 1 524 50 50 ILE C C 175.15 . 1 525 50 50 ILE CA C 63.25 . 1 526 50 50 ILE CB C 42.65 . 1 527 50 50 ILE CG1 C 30.0 . 2 528 50 50 ILE CG2 C 17.8 . 2 529 50 50 ILE CD1 C 15.65 . 1 530 50 50 ILE N N 120.85 . 1 531 51 51 VAL H H 8.88 . 1 532 51 51 VAL HA H 4.22 . 1 533 51 51 VAL HB H 1.73 . 1 534 51 51 VAL HG1 H 0.76 . 2 535 51 51 VAL HG2 H 0.68 . 2 536 51 51 VAL C C 176.35 . 1 537 51 51 VAL CA C 63.15 . 1 538 51 51 VAL CB C 37.15 . 1 539 51 51 VAL CG1 C 23.1 . 1 540 51 51 VAL CG2 C 23.1 . 1 541 51 51 VAL N N 128.45 . 1 542 52 52 VAL H H 8.73 . 1 543 52 52 VAL HA H 4.38 . 1 544 52 52 VAL HB H 1.91 . 1 545 52 52 VAL HG1 H 0.80 . 2 546 52 52 VAL HG2 H 0.73 . 2 547 52 52 VAL C C 175.55 . 1 548 52 52 VAL CA C 63.25 . 1 549 52 52 VAL CB C 35.25 . 1 550 52 52 VAL CG1 C 23.0 . 1 551 52 52 VAL CG2 C 23.0 . 1 552 52 52 VAL N N 125.65 . 1 553 53 53 ASP H H 8.90 . 1 554 53 53 ASP HA H 4.80 . 1 555 53 53 ASP HB2 H 2.75 . 2 556 53 53 ASP HB3 H 2.40 . 2 557 53 53 ASP C C 177.15 . 1 558 53 53 ASP CA C 55.35 . 1 559 53 53 ASP CB C 44.65 . 1 560 53 53 ASP N N 126.65 . 1 561 54 54 LEU H H 8.83 . 1 562 54 54 LEU HA H 4.70 . 1 563 54 54 LEU HB2 H 1.76 . 2 564 54 54 LEU HB3 H 1.52 . 2 565 54 54 LEU HG H 1.47 . 1 566 54 54 LEU HD1 H 0.86 . 2 567 54 54 LEU HD2 H 0.73 . 2 568 54 54 LEU C C 178.25 . 1 569 54 54 LEU CA C 55.75 . 1 570 54 54 LEU CB C 43.05 . 1 571 54 54 LEU CG C 29.35 . 1 572 54 54 LEU CD1 C 27.5 . 1 573 54 54 LEU CD2 C 24.0 . 1 574 54 54 LEU N N 128.15 . 1 575 55 55 SER H H 8.41 . 1 576 55 55 SER HA H 4.16 . 1 577 55 55 SER HB2 H 3.84 . 1 578 55 55 SER HB3 H 3.84 . 1 579 55 55 SER C C 175.95 . 1 580 55 55 SER CA C 62.25 . 1 581 55 55 SER CB C 65.85 . 1 582 55 55 SER N N 116.65 . 1 583 56 56 ASP H H 8.37 . 1 584 56 56 ASP HA H 4.62 . 1 585 56 56 ASP HB2 H 2.87 . 2 586 56 56 ASP HB3 H 2.49 . 2 587 56 56 ASP C C 177.45 . 1 588 56 56 ASP CA C 56.15 . 1 589 56 56 ASP CB C 43.55 . 1 590 56 56 ASP N N 123.05 . 1 591 57 57 ASP H H 8.27 . 1 592 57 57 ASP HA H 4.29 . 1 593 57 57 ASP HB2 H 2.56 . 1 594 57 57 ASP HB3 H 2.56 . 1 595 57 57 ASP C C 177.65 . 1 596 57 57 ASP CA C 57.75 . 1 597 57 57 ASP CB C 42.55 . 1 598 57 57 ASP N N 121.55 . 1 599 58 58 ASN H H 8.39 . 1 600 58 58 ASN HA H 4.57 . 1 601 58 58 ASN HB2 H 2.72 . 2 602 58 58 ASN HB3 H 2.67 . 2 603 58 58 ASN HD21 H 7.38 . 2 604 58 58 ASN HD22 H 6.82 . 2 605 58 58 ASN C C 176.55 . 1 606 58 58 ASN CA C 56.35 . 1 607 58 58 ASN CB C 41.55 . 1 608 58 58 ASN N N 115.75 . 1 609 58 58 ASN ND2 N 113.50 . 1 610 59 59 SER H H 7.73 . 1 611 59 59 SER HA H 4.41 . 1 612 59 59 SER HB2 H 3.72 . 1 613 59 59 SER HB3 H 3.72 . 1 614 59 59 SER C C 175.45 . 1 615 59 59 SER CA C 60.05 . 1 616 59 59 SER CB C 65.95 . 1 617 59 59 SER N N 113.25 . 1 618 60 60 GLY H H 9.04 . 1 619 60 60 GLY HA2 H 4.29 . 2 620 60 60 GLY HA3 H 3.42 . 2 621 60 60 GLY C C 173.75 . 1 622 60 60 GLY CA C 47.85 . 1 623 60 60 GLY N N 113.15 . 1 624 61 61 LYS H H 8.02 . 1 625 61 61 LYS HA H 5.24 . 1 626 61 61 LYS HB2 H 1.65 . 2 627 61 61 LYS HB3 H 1.55 . 2 628 61 61 LYS HG2 H 1.29 . 2 629 61 61 LYS HG3 H 1.25 . 2 630 61 61 LYS HD2 H 1.52 . 1 631 61 61 LYS HD3 H 1.52 . 1 632 61 61 LYS HE2 H 2.87 . 1 633 61 61 LYS HE3 H 2.87 . 1 634 61 61 LYS C C 175.55 . 1 635 61 61 LYS CA C 56.85 . 1 636 61 61 LYS CB C 38.75 . 1 637 61 61 LYS CG C 26.55 . 1 638 61 61 LYS CD C 31.55 . 1 639 61 61 LYS CE C 43.95 . 1 640 61 61 LYS N N 119.35 . 1 641 62 62 ALA H H 8.81 . 1 642 62 62 ALA HA H 5.10 . 1 643 62 62 ALA HB H 0.90 . 1 644 62 62 ALA C C 175.65 . 1 645 62 62 ALA CA C 52.55 . 1 646 62 62 ALA CB C 25.05 . 1 647 62 62 ALA N N 121.05 . 1 648 63 63 TYR H H 9.02 . 1 649 63 63 TYR HA H 5.54 . 1 650 63 63 TYR HB2 H 2.60 . 2 651 63 63 TYR HB3 H 2.49 . 2 652 63 63 TYR HD1 H 6.75 . 1 653 63 63 TYR HD2 H 6.75 . 1 654 63 63 TYR HE1 H 6.64 . 1 655 63 63 TYR HE2 H 6.64 . 1 656 63 63 TYR C C 176.95 . 1 657 63 63 TYR CA C 58.05 . 1 658 63 63 TYR CB C 42.55 . 1 659 63 63 TYR CD1 C 129.9 . 1 660 63 63 TYR CD2 C 129.9 . 1 661 63 63 TYR CE1 C 115.5 . 1 662 63 63 TYR CE2 C 115.5 . 1 663 63 63 TYR N N 118.65 . 1 664 64 64 ILE H H 8.93 . 1 665 64 64 ILE HA H 4.31 . 1 666 64 64 ILE HB H 1.25 . 1 667 64 64 ILE HG12 H 1.11 . 4 668 64 64 ILE HG13 H 0.55 . 4 669 64 64 ILE HG2 H -0.31 . 4 670 64 64 ILE HD1 H 0.13 . 1 671 64 64 ILE C C 175.25 . 1 672 64 64 ILE CA C 62.65 . 1 673 64 64 ILE CB C 41.85 . 1 674 64 64 ILE CG1 C 27.9 . 2 675 64 64 ILE CG2 C 19.8 . 2 676 64 64 ILE CD1 C 15.75 . 1 677 64 64 ILE N N 120.95 . 1 678 65 65 VAL H H 8.38 . 1 679 65 65 VAL HA H 4.34 . 1 680 65 65 VAL HB H 1.83 . 1 681 65 65 VAL HG1 H 0.80 . 1 682 65 65 VAL HG2 H 0.80 . 1 683 65 65 VAL C C 177.15 . 1 684 65 65 VAL CA C 63.45 . 1 685 65 65 VAL CB C 33.65 . 1 686 65 65 VAL CG1 C 23.5 . 1 687 65 65 VAL CG2 C 23.5 . 1 688 65 65 VAL N N 126.55 . 1 689 66 66 PHE H H 9.10 . 1 690 66 66 PHE HA H 4.63 . 1 691 66 66 PHE HB2 H 3.29 . 2 692 66 66 PHE HB3 H 3.05 . 2 693 66 66 PHE HD1 H 7.01 . 1 694 66 66 PHE HD2 H 7.01 . 1 695 66 66 PHE HE1 H 6.67 . 1 696 66 66 PHE HE2 H 6.67 . 1 697 66 66 PHE HZ H 5.98 . 1 698 66 66 PHE C C 177.15 . 1 699 66 66 PHE CA C 60.75 . 1 700 66 66 PHE CB C 43.65 . 1 701 66 66 PHE CD1 C 128.9 . 1 702 66 66 PHE CD2 C 128.9 . 1 703 66 66 PHE CE1 C 127.4 . 1 704 66 66 PHE CE2 C 127.4 . 1 705 66 66 PHE CZ C 125.8 . 1 706 66 66 PHE N N 127.15 . 1 707 67 67 ALA H H 8.38 . 1 708 67 67 ALA HA H 3.99 . 1 709 67 67 ALA HB H 1.45 . 1 710 67 67 ALA C C 179.15 . 1 711 67 67 ALA CA C 56.75 . 1 712 67 67 ALA CB C 20.75 . 1 713 67 67 ALA N N 120.45 . 1 714 68 68 THR H H 7.73 . 1 715 68 68 THR HA H 4.78 . 1 716 68 68 THR HB H 4.62 . 1 717 68 68 THR HG2 H 1.17 . 1 718 68 68 THR C C 175.65 . 1 719 68 68 THR CA C 60.35 . 1 720 68 68 THR CB C 74.75 . 1 721 68 68 THR CG2 C 23.75 . 1 722 68 68 THR N N 103.05 . 1 723 69 69 GLN H H 9.08 . 1 724 69 69 GLN HA H 3.83 . 1 725 69 69 GLN HB2 H 1.96 . 2 726 69 69 GLN HB3 H 1.82 . 2 727 69 69 GLN HG2 H 2.13 . 1 728 69 69 GLN HG3 H 2.13 . 1 729 69 69 GLN HE21 H 7.52 . 2 730 69 69 GLN HE22 H 6.69 . 2 731 69 69 GLN C C 179.05 . 1 732 69 69 GLN CA C 66.65 . 1 733 69 69 GLN CB C 30.55 . 1 734 69 69 GLN CG C 35.75 . 1 735 69 69 GLN N N 122.65 . 1 736 69 69 GLN NE2 N 110.90 . 1 737 70 70 GLU H H 9.03 . 1 738 70 70 GLU HA H 3.92 . 1 739 70 70 GLU HB2 H 2.01 . 2 740 70 70 GLU HB3 H 1.85 . 2 741 70 70 GLU HG2 H 2.37 . 2 742 70 70 GLU HG3 H 2.20 . 2 743 70 70 GLU C C 181.35 . 1 744 70 70 GLU CA C 63.05 . 1 745 70 70 GLU CB C 30.75 . 1 746 70 70 GLU CG C 39.05 . 1 747 70 70 GLU N N 119.85 . 1 748 71 71 SER H H 7.89 . 1 749 71 71 SER HA H 4.03 . 1 750 71 71 SER HB2 H 3.78 . 2 751 71 71 SER HB3 H 3.45 . 2 752 71 71 SER C C 178.85 . 1 753 71 71 SER CA C 64.35 . 1 754 71 71 SER CB C 64.85 . 1 755 71 71 SER N N 117.65 . 1 756 72 72 ALA H H 6.79 . 1 757 72 72 ALA HA H 2.82 . 1 758 72 72 ALA HB H 1.44 . 1 759 72 72 ALA C C 180.35 . 1 760 72 72 ALA CA C 57.05 . 1 761 72 72 ALA CB C 20.75 . 1 762 72 72 ALA N N 124.45 . 1 763 73 73 GLN H H 8.37 . 1 764 73 73 GLN HA H 3.97 . 1 765 73 73 GLN HB2 H 2.16 . 2 766 73 73 GLN HB3 H 2.06 . 2 767 73 73 GLN HG2 H 2.35 . 1 768 73 73 GLN HG3 H 2.35 . 1 769 73 73 GLN HE21 H 7.52 . 2 770 73 73 GLN HE22 H 6.69 . 2 771 73 73 GLN C C 179.45 . 1 772 73 73 GLN CA C 61.25 . 1 773 73 73 GLN CB C 30.65 . 1 774 73 73 GLN CG C 35.95 . 1 775 73 73 GLN N N 116.15 . 1 776 73 73 GLN NE2 N 110.9 . 1 777 74 74 ALA H H 7.75 . 1 778 74 74 ALA HA H 4.00 . 1 779 74 74 ALA HB H 1.47 . 1 780 74 74 ALA C C 181.55 . 1 781 74 74 ALA CA C 57.05 . 1 782 74 74 ALA CB C 20.15 . 1 783 74 74 ALA N N 121.95 . 1 784 75 75 PHE H H 8.05 . 1 785 75 75 PHE HA H 3.99 . 1 786 75 75 PHE HB2 H 3.05 . 2 787 75 75 PHE HB3 H 2.75 . 2 788 75 75 PHE HD1 H 7.03 . 1 789 75 75 PHE HD2 H 7.03 . 1 790 75 75 PHE HE1 H 6.56 . 1 791 75 75 PHE HE2 H 6.56 . 1 792 75 75 PHE HZ H 6.48 . 1 793 75 75 PHE C C 177.25 . 1 794 75 75 PHE CA C 64.25 . 1 795 75 75 PHE CB C 41.95 . 1 796 75 75 PHE CD1 C 128.9 . 1 797 75 75 PHE CD2 C 128.9 . 1 798 75 75 PHE CE1 C 128.1 . 1 799 75 75 PHE CE2 C 128.1 . 1 800 75 75 PHE CZ C 125.1 . 1 801 75 75 PHE N N 119.45 . 1 802 76 76 VAL H H 8.03 . 1 803 76 76 VAL HA H 3.01 . 1 804 76 76 VAL HB H 1.92 . 1 805 76 76 VAL HG1 H 0.51 . 2 806 76 76 VAL HG2 H 0.55 . 2 807 76 76 VAL C C 178.75 . 1 808 76 76 VAL CA C 69.25 . 1 809 76 76 VAL CB C 33.55 . 1 810 76 76 VAL CG1 C 25.5 . 2 811 76 76 VAL CG2 C 23.4 . 2 812 76 76 VAL N N 119.45 . 1 813 77 77 GLU H H 7.66 . 1 814 77 77 GLU HA H 3.82 . 1 815 77 77 GLU HB2 H 1.88 . 1 816 77 77 GLU HB3 H 1.88 . 1 817 77 77 GLU HG2 H 2.29 . 2 818 77 77 GLU HG3 H 2.14 . 2 819 77 77 GLU C C 180.05 . 1 820 77 77 GLU CA C 60.85 . 1 821 77 77 GLU CB C 31.75 . 1 822 77 77 GLU CG C 38.55 . 1 823 77 77 GLU N N 115.45 . 1 824 78 78 ALA H H 7.75 . 1 825 78 78 ALA HA H 3.84 . 1 826 78 78 ALA HB H 0.71 . 1 827 78 78 ALA C C 181.35 . 1 828 78 78 ALA CA C 55.85 . 1 829 78 78 ALA CB C 20.85 . 1 830 78 78 ALA N N 118.57 . 1 831 79 79 PHE H H 7.64 . 1 832 79 79 PHE HA H 4.39 . 1 833 79 79 PHE HB2 H 2.66 . 2 834 79 79 PHE HB3 H 1.50 . 2 835 79 79 PHE HD1 H 6.38 . 1 836 79 79 PHE HD2 H 6.38 . 1 837 79 79 PHE HE1 H 6.71 . 1 838 79 79 PHE HE2 H 6.71 . 1 839 79 79 PHE HZ H 7.00 . 1 840 79 79 PHE C C 176.35 . 1 841 79 79 PHE CA C 60.55 . 1 842 79 79 PHE CB C 40.45 . 1 843 79 79 PHE CD1 C 128.9 . 1 844 79 79 PHE CD2 C 128.9 . 1 845 79 79 PHE CE1 C 127.4 . 1 846 79 79 PHE CE2 C 127.4 . 1 847 79 79 PHE CZ C 126.2 . 1 848 79 79 PHE N N 111.82 . 1 849 80 80 GLN H H 7.24 . 1 850 80 80 GLN HA H 3.85 . 1 851 80 80 GLN HB2 H 2.31 . 2 852 80 80 GLN HB3 H 2.00 . 2 853 80 80 GLN HG2 H 2.46 . 2 854 80 80 GLN HG3 H 1.87 . 2 855 80 80 GLN HE21 H 7.78 . 2 856 80 80 GLN HE22 H 7.44 . 2 857 80 80 GLN C C 179.55 . 1 858 80 80 GLN CA C 60.05 . 1 859 80 80 GLN CB C 31.95 . 1 860 80 80 GLN CG C 36.05 . 1 861 80 80 GLN N N 122.41 . 1 862 80 80 GLN NE2 N 109.9 . 1 863 81 81 GLY H H 8.58 . 1 864 81 81 GLY HA2 H 4.07 . 2 865 81 81 GLY HA3 H 3.74 . 2 866 81 81 GLY C C 174.45 . 1 867 81 81 GLY CA C 48.45 . 1 868 81 81 GLY N N 119.7 . 1 869 82 82 TYR H H 8.22 . 1 870 82 82 TYR HA H 4.50 . 1 871 82 82 TYR HB2 H 3.25 . 2 872 82 82 TYR HB3 H 3.01 . 2 873 82 82 TYR HD1 H 7.05 . 1 874 82 82 TYR HD2 H 7.05 . 1 875 82 82 TYR HE1 H 6.83 . 1 876 82 82 TYR HE2 H 6.83 . 1 877 82 82 TYR CA C 58.65 . 1 878 82 82 TYR CB C 42.45 . 1 879 82 82 TYR CD1 C 130.2 . 1 880 82 82 TYR CD2 C 130.2 . 1 881 82 82 TYR CE1 C 115.6 . 1 882 82 82 TYR CE2 C 115.6 . 1 883 82 82 TYR N N 124.82 . 1 884 83 83 PRO HA H 3.98 . 1 885 83 83 PRO HB2 H 1.71 . 2 886 83 83 PRO HB3 H 1.67 . 2 887 83 83 PRO HG2 H 1.72 . 2 888 83 83 PRO HG3 H 1.65 . 2 889 83 83 PRO HD2 H 3.66 . 2 890 83 83 PRO HD3 H 2.66 . 2 891 83 83 PRO CA C 64.75 . 1 892 83 83 PRO CB C 32.15 . 1 893 83 83 PRO CG C 29.55 . 1 894 83 83 PRO CD C 52.45 . 1 895 84 84 PHE H H 8.41 . 1 896 84 84 PHE HA H 4.68 . 1 897 84 84 PHE HB2 H 3.16 . 2 898 84 84 PHE HB3 H 2.87 . 2 899 84 84 PHE HD1 H 7.40 . 1 900 84 84 PHE HD2 H 7.40 . 1 901 84 84 PHE HE1 H 7.09 . 1 902 84 84 PHE HE2 H 7.09 . 1 903 84 84 PHE HZ H 7.02 . 1 904 84 84 PHE C C 175.45 . 1 905 84 84 PHE CA C 60.55 . 1 906 84 84 PHE CB C 43.25 . 1 907 84 84 PHE CD1 C 129.3 . 1 908 84 84 PHE CD2 C 129.3 . 1 909 84 84 PHE CE1 C 128.4 . 1 910 84 84 PHE CE2 C 128.4 . 1 911 84 84 PHE CZ C 126.2 . 1 912 84 84 PHE N N 128.56 . 1 913 85 85 GLN H H 9.06 . 1 914 85 85 GLN HA H 3.39 . 1 915 85 85 GLN HB2 H 1.96 . 2 916 85 85 GLN HB3 H 1.50 . 2 917 85 85 GLN HG2 H 1.36 . 2 918 85 85 GLN HG3 H 0.88 . 2 919 85 85 GLN HE21 H 6.71 . 2 920 85 85 GLN HE22 H 6.57 . 2 921 85 85 GLN C C 176.85 . 1 922 85 85 GLN CA C 57.75 . 1 923 85 85 GLN CB C 28.35 . 1 924 85 85 GLN CG C 34.95 . 1 925 85 85 GLN N N 124.88 . 1 926 86 86 GLY H H 8.04 . 1 927 86 86 GLY HA2 H 4.19 . 2 928 86 86 GLY HA3 H 3.34 . 2 929 86 86 GLY C C 175.25 . 1 930 86 86 GLY CA C 46.95 . 1 931 86 86 GLY N N 102.81 . 1 932 87 87 ASN H H 7.50 . 1 933 87 87 ASN HA H 5.31 . 1 934 87 87 ASN HB2 H 2.85 . 2 935 87 87 ASN HB3 H 2.68 . 2 936 87 87 ASN HD21 H 7.00 . 2 937 87 87 ASN HD22 H 6.97 . 2 938 87 87 ASN CA C 52.25 . 1 939 87 87 ASN CB C 43.05 . 1 940 87 87 ASN N N 118.70 . 1 941 88 88 PRO HA H 4.28 . 1 942 88 88 PRO HB2 H 2.00 . 2 943 88 88 PRO HB3 H 1.75 . 2 944 88 88 PRO HG2 H 2.00 . 2 945 88 88 PRO HG3 H 1.81 . 2 946 88 88 PRO HD2 H 3.72 . 2 947 88 88 PRO HD3 H 3.58 . 2 948 88 88 PRO C C 178.55 . 1 949 88 88 PRO CA C 63.85 . 1 950 88 88 PRO CB C 33.55 . 1 951 88 88 PRO CG C 29.55 . 1 952 88 88 PRO CD C 53.05 . 1 953 89 89 LEU H H 8.64 . 1 954 89 89 LEU HA H 4.21 . 1 955 89 89 LEU HB2 H 2.14 . 2 956 89 89 LEU HB3 H 1.06 . 2 957 89 89 LEU HG H 2.31 . 1 958 89 89 LEU HD1 H 0.69 . 1 959 89 89 LEU HD2 H 0.69 . 1 960 89 89 LEU C C 178.45 . 1 961 89 89 LEU CA C 58.25 . 1 962 89 89 LEU CB C 45.05 . 1 963 89 89 LEU CG C 27.85 . 1 964 89 89 LEU CD1 C 25.25 . 1 965 89 89 LEU CD2 C 25.25 . 1 966 89 89 LEU N N 124.85 . 1 967 90 90 VAL H H 7.33 . 1 968 90 90 VAL HA H 4.23 . 1 969 90 90 VAL HB H 1.92 . 1 970 90 90 VAL HG1 H 0.80 . 2 971 90 90 VAL HG2 H 0.69 . 2 972 90 90 VAL C C 176.75 . 1 973 90 90 VAL CA C 64.25 . 1 974 90 90 VAL CB C 33.85 . 1 975 90 90 VAL CG1 C 23.0 . 1 976 90 90 VAL CG2 C 23.0 . 1 977 90 90 VAL N N 124.05 . 1 978 91 91 ILE H H 9.24 . 1 979 91 91 ILE HA H 5.11 . 1 980 91 91 ILE HB H 1.42 . 1 981 91 91 ILE HG12 H 1.42 . 4 982 91 91 ILE HG13 H 0.70 . 4 983 91 91 ILE HG2 H 0.79 . 4 984 91 91 ILE HD1 H 0.41 . 1 985 91 91 ILE C C 177.35 . 1 986 91 91 ILE CA C 62.45 . 1 987 91 91 ILE CB C 42.45 . 1 988 91 91 ILE CG1 C 29.4 . 2 989 91 91 ILE CG2 C 23.2 . 2 990 91 91 ILE CD1 C 16.35 . 1 991 91 91 ILE N N 127.55 . 1 992 92 92 THR H H 9.07 . 1 993 92 92 THR HA H 4.47 . 1 994 92 92 THR HB H 4.14 . 1 995 92 92 THR HG2 H 1.09 . 1 996 92 92 THR C C 174.55 . 1 997 92 92 THR CA C 61.45 . 1 998 92 92 THR CB C 73.75 . 1 999 92 92 THR CG2 C 23.15 . 1 1000 92 92 THR N N 120.88 . 1 1001 93 93 PHE H H 8.41 . 1 1002 93 93 PHE HA H 4.97 . 1 1003 93 93 PHE HB2 H 3.19 . 2 1004 93 93 PHE HB3 H 2.80 . 2 1005 93 93 PHE HD1 H 7.26 . 1 1006 93 93 PHE HD2 H 7.26 . 1 1007 93 93 PHE HE1 H 7.17 . 1 1008 93 93 PHE HE2 H 7.17 . 1 1009 93 93 PHE HZ H 7.07 . 1 1010 93 93 PHE C C 177.75 . 1 1011 93 93 PHE CA C 60.65 . 1 1012 93 93 PHE CB C 42.25 . 1 1013 93 93 PHE CD1 C 128.7 . 1 1014 93 93 PHE CD2 C 128.7 . 1 1015 93 93 PHE CE1 C 128.7 . 1 1016 93 93 PHE CE2 C 128.7 . 1 1017 93 93 PHE CZ C 126.5 . 1 1018 93 93 PHE N N 120.45 . 1 1019 94 94 SER H H 8.48 . 1 1020 94 94 SER HA H 4.53 . 1 1021 94 94 SER HB2 H 3.66 . 2 1022 94 94 SER HB3 H 3.45 . 2 1023 94 94 SER C C 179.6 . 1 1024 94 94 SER CA C 58.95 . 1 1025 94 94 SER CB C 67.15 . 1 1026 94 94 SER N N 116.20 . 1 1027 95 95 GLU H H 8.61 . 1 1028 95 95 GLU HA H 4.42 . 1 1029 95 95 GLU HB2 H 2.00 . 2 1030 95 95 GLU HB3 H 1.84 . 2 1031 95 95 GLU HG2 H 2.18 . 1 1032 95 95 GLU HG3 H 2.18 . 1 1033 95 95 GLU C C 174.4 . 1 1034 95 95 GLU CA C 58.15 . 1 1035 95 95 GLU CB C 33.15 . 1 1036 95 95 GLU CG C 37.95 . 1 1037 95 95 GLU N N 123.45 . 1 1038 96 96 THR H H 8.34 . 1 1039 96 96 THR HA H 4.19 . 1 1040 96 96 THR HB H 3.94 . 1 1041 96 96 THR HG2 H 1.06 . 1 1042 96 96 THR CA C 62.55 . 1 1043 96 96 THR CB C 71.45 . 1 1044 96 96 THR CG2 C 23.75 . 1 1045 96 96 THR N N 117.75 . 1 1046 97 97 PRO HA H 4.15 . 1 1047 97 97 PRO HB2 H 1.85 . 2 1048 97 97 PRO HB3 H 1.65 . 2 1049 97 97 PRO HG2 H 1.72 . 2 1050 97 97 PRO HG3 H 1.51 . 2 1051 97 97 PRO HD2 H 3.41 . 1 1052 97 97 PRO HD3 H 3.41 . 1 1053 97 97 PRO C C 177.5 . 1 1054 97 97 PRO CA C 64.95 . 1 1055 97 97 PRO CB C 33.55 . 1 1056 97 97 PRO CG C 29.15 . 1 1057 97 97 PRO CD C 52.65 . 1 1058 98 98 GLN H H 8.30 . 1 1059 98 98 GLN HA H 4.07 . 1 1060 98 98 GLN HB2 H 1.93 . 2 1061 98 98 GLN HB3 H 1.80 . 2 1062 98 98 GLN HG2 H 2.20 . 1 1063 98 98 GLN HG3 H 2.20 . 1 1064 98 98 GLN C C 177.4 . 1 1065 98 98 GLN CA C 58.05 . 1 1066 98 98 GLN CB C 31.25 . 1 1067 98 98 GLN CG C 35.45 . 1 1068 98 98 GLN N N 120.95 . 1 1069 99 99 SER H H 8.18 . 1 1070 99 99 SER HA H 4.24 . 1 1071 99 99 SER HB2 H 3.71 . 1 1072 99 99 SER HB3 H 3.71 . 1 1073 99 99 SER C C 177.8 . 1 1074 99 99 SER CA C 60.45 . 1 1075 99 99 SER CB C 65.45 . 1 1076 99 99 SER N N 116.75 . 1 1077 100 100 GLN H H 8.22 . 1 1078 100 100 GLN HA H 4.24 . 1 1079 100 100 GLN HB2 H 1.97 . 2 1080 100 100 GLN HB3 H 1.79 . 2 1081 100 100 GLN HG2 H 2.19 . 1 1082 100 100 GLN HG3 H 2.19 . 1 1083 100 100 GLN C C 177.05 . 1 1084 100 100 GLN CA C 57.65 . 1 1085 100 100 GLN CB C 31.25 . 1 1086 100 100 GLN CG C 35.75 . 1 1087 100 100 GLN N N 122.15 . 1 1088 101 101 VAL H H 7.92 . 1 1089 101 101 VAL HA H 3.93 . 1 1090 101 101 VAL HB H 1.88 . 1 1091 101 101 VAL HG1 H 0.73 . 1 1092 101 101 VAL HG2 H 0.73 . 1 1093 101 101 VAL C C 177.05 . 1 1094 101 101 VAL CA C 64.55 . 1 1095 101 101 VAL CB C 34.65 . 1 1096 101 101 VAL CG1 C 22.95 . 1 1097 101 101 VAL CG2 C 22.95 . 1 1098 101 101 VAL N N 121.15 . 1 1099 102 102 ALA H H 8.25 . 1 1100 102 102 ALA HA H 4.20 . 1 1101 102 102 ALA HB H 1.25 . 1 1102 102 102 ALA C C 176.9 . 1 1103 102 102 ALA CA C 54.25 . 1 1104 102 102 ALA CB C 21.25 . 1 1105 102 102 ALA N N 127.65 . 1 1106 103 103 GLU H H 8.33 . 1 1107 103 103 GLU HA H 4.11 . 1 1108 103 103 GLU HB2 H 1.93 . 2 1109 103 103 GLU HB3 H 1.82 . 2 1110 103 103 GLU HG2 H 2.15 . 1 1111 103 103 GLU HG3 H 2.15 . 1 1112 103 103 GLU C C 177.85 . 1 1113 103 103 GLU CA C 58.85 . 1 1114 103 103 GLU CB C 32.05 . 1 1115 103 103 GLU N N 120.95 . 1 1116 104 104 ASP H H 8.19 . 1 1117 104 104 ASP HA H 4.45 . 1 1118 104 104 ASP HB2 H 2.63 . 2 1119 104 104 ASP HB3 H 2.58 . 2 1120 104 104 ASP C C 179.45 . 1 1121 104 104 ASP CA C 56.25 . 1 1122 104 104 ASP CB C 43.15 . 1 1123 104 104 ASP N N 120.96 . 1 1124 105 105 GLY H H 8.33 . 1 1125 105 105 GLY HA2 H 3.86 . 1 1126 105 105 GLY HA3 H 3.86 . 1 1127 105 105 GLY C C 177.8 . 1 1128 105 105 GLY CA C 47.25 . 1 1129 105 105 GLY N N 110.26 . 1 1130 106 106 SER H H 8.12 . 1 1131 106 106 SER HA H 4.25 . 1 1132 106 106 SER HB2 H 3.71 . 1 1133 106 106 SER HB3 H 3.71 . 1 1134 106 106 SER CA C 60.65 . 1 1135 106 106 SER CB C 65.95 . 1 1136 106 106 SER N N 115.85 . 1 1137 107 107 LEU H H 8.16 . 1 1138 107 107 LEU N N 123.45 . 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 185,186,187 219,220,221 484,485,486 520,521,522 667,668,669 981,982,983 stop_ save_