data_4663 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Rotamer Strain as a Determinant of Protein Structural Specificity ; _BMRB_accession_number 4663 _BMRB_flat_file_name bmr4663.str _Entry_type original _Submission_date 2000-02-03 _Accession_date 2000-02-03 _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 Lazar G. A. . 2 Johnson E. C. . 3 Desjarlais J. R. . 4 Handel T. M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 473 "13C chemical shifts" 273 "15N chemical shifts" 84 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-06-16 original author . stop_ _Original_release_date 2000-06-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Rotamer Strain as a Determinant of Protein Structural Specificity' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 20095836 _PubMed_ID 10631975 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lazar G. A. . 2 Johnson E. C. . 3 Desjarlais J. R. . 4 Handel T. M. . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 8 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2598 _Page_last 2610 _Year 1999 _Details . loop_ _Keyword 'de novo protein' 'hydrophobic core' Packing 'protein design' roc Rotamers Ubiquitin stop_ save_ ################################## # Molecular system description # ################################## save_system_Ub1D8 _Saveframe_category molecular_system _Mol_system_name 'protein (1D8 UBIQUITIN) mutant (I3L,I13L,L15V,V17L,I23V,V26L,I61L,L67I)' _Abbreviation_common Ub1D8 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 1D8-UBIQUITIN $Ub1D8 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Ub1D8 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'PROTEIN (1D8 UBIQUITIN)' _Name_variant 'mutant (I3L,I13L,L15V,V17L,I23V,V26L,I61L,L67I)' _Abbreviation_common Ub1D8 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; MQLFVKTLTGKTLTVELEPS DTVENLKAKIQDKEGIPPDQ QRLIFAGKQLEDGRTLSDYN LQKESTIHLVLRLRGG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 LEU 4 PHE 5 VAL 6 LYS 7 THR 8 LEU 9 THR 10 GLY 11 LYS 12 THR 13 LEU 14 THR 15 VAL 16 GLU 17 LEU 18 GLU 19 PRO 20 SER 21 ASP 22 THR 23 VAL 24 GLU 25 ASN 26 LEU 27 LYS 28 ALA 29 LYS 30 ILE 31 GLN 32 ASP 33 LYS 34 GLU 35 GLY 36 ILE 37 PRO 38 PRO 39 ASP 40 GLN 41 GLN 42 ARG 43 LEU 44 ILE 45 PHE 46 ALA 47 GLY 48 LYS 49 GLN 50 LEU 51 GLU 52 ASP 53 GLY 54 ARG 55 THR 56 LEU 57 SER 58 ASP 59 TYR 60 ASN 61 LEU 62 GLN 63 LYS 64 GLU 65 SER 66 THR 67 ILE 68 HIS 69 LEU 70 VAL 71 LEU 72 ARG 73 LEU 74 ARG 75 GLY 76 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 1C3T "Rotamer Strain As A Determinant Of Protein Structural Specificity" 100.00 76 100.00 100.00 7.85e-46 GB AHB33736 "ubiquitin, partial [Isochrysis zhanjiangensis]" 50.00 38 97.37 100.00 3.75e-17 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $Ub1D8 . . . . . . engineered 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 $Ub1D8 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ub1D8 2 mM '[U-13C; U-15N]' 'sodium acetate D3' 25 mM . 'sodium azide' 0.02 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N NOESY' _Sample_label $sample_one save_ save_3D_13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C NOESY' _Sample_label $sample_one save_ save_4D_13C/13C_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C/13C NOESY' _Sample_label $sample_one save_ save_2D_JCCOC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D JCCOC' _Sample_label $sample_one save_ save_2D_JCNC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D JCNC' _Sample_label $sample_one save_ save_3D_LRCC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D LRCC' _Sample_label $sample_one save_ save_3D_HACAHB_AND_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HACAHB AND HNHA' _Sample_label $sample_one save_ save_HNHB_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label $sample_one save_ save_H/D_EXCHANGE_FOR_H-BONDS_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'H/D EXCHANGE FOR H-BONDS' _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 5.80 0.1 pH temperature 303 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 1D8-UBIQUITIN _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 MET CA C 54.50 0.020 1 2 . 1 MET HA H 4.09 0.009 1 3 . 1 MET CB C 33.40 0.020 1 4 . 1 MET HB3 H 2.13 0.002 1 5 . 1 MET HB2 H 1.99 0.003 1 6 . 1 MET CG C 30.00 0.010 1 7 . 1 MET HG3 H 2.52 0.003 1 8 . 1 MET HG2 H 2.17 0.003 1 9 . 1 MET CE C 17.30 0.000 1 10 . 1 MET HE H 1.67 0.000 1 11 . 2 GLN N N 124.00 0.020 1 12 . 2 GLN H H 8.74 0.003 1 13 . 2 GLN CA C 55.90 0.020 1 14 . 2 GLN HA H 4.66 0.004 1 15 . 2 GLN CB C 30.00 0.020 1 16 . 2 GLN HB3 H 1.89 0.003 1 17 . 2 GLN HB2 H 1.73 0.003 1 18 . 2 GLN CG C 34.60 0.030 1 19 . 2 GLN HG3 H 2.17 0.003 1 20 . 2 GLN HG2 H 1.83 0.004 1 21 . 2 GLN NE2 N 111.80 0.010 1 22 . 2 GLN HE21 H 7.42 0.005 1 23 . 2 GLN HE22 H 6.70 0.004 1 24 . 3 LEU N N 124.50 0.020 1 25 . 3 LEU H H 8.77 0.002 1 26 . 3 LEU CA C 53.00 0.010 1 27 . 3 LEU HA H 4.45 0.004 1 28 . 3 LEU CB C 45.20 0.010 1 29 . 3 LEU HB3 H 1.14 0.001 1 30 . 3 LEU HB2 H 1.39 0.005 1 31 . 3 LEU CG C 26.70 0.070 1 32 . 3 LEU HG H 1.41 0.002 1 33 . 3 LEU CD1 C 26.50 0.000 1 34 . 3 LEU HD1 H 0.59 0.007 1 35 . 3 LEU CD2 C 25.50 0.010 1 36 . 3 LEU HD2 H 0.74 0.004 1 37 . 4 PHE N N 118.70 0.020 1 38 . 4 PHE H H 8.40 0.002 1 39 . 4 PHE CA C 55.10 0.010 1 40 . 4 PHE HA H 5.60 0.002 1 41 . 4 PHE CB C 40.50 0.020 1 42 . 4 PHE HB3 H 2.81 0.003 1 43 . 4 PHE HB2 H 3.10 0.002 1 44 . 4 PHE CZ C 129.50 0.000 1 45 . 4 PHE HZ H 7.24 0.000 1 46 . 4 PHE CD1 C 131.70 0.000 1 47 . 4 PHE CD2 C 131.70 0.000 1 48 . 4 PHE HD1 H 7.11 0.000 1 49 . 4 PHE HD2 H 7.11 0.000 1 50 . 4 PHE CE1 C 131.30 0.000 1 51 . 4 PHE HE1 H 7.26 0.000 1 52 . 4 PHE CE2 C 131.30 0.000 1 53 . 4 PHE HE2 H 7.26 0.000 1 54 . 5 VAL N N 122.40 0.020 1 55 . 5 VAL H H 9.21 0.002 1 56 . 5 VAL CA C 60.10 0.020 1 57 . 5 VAL HA H 5.00 0.003 1 58 . 5 VAL CB C 34.00 0.030 1 59 . 5 VAL HB H 1.91 0.003 1 60 . 5 VAL CG1 C 21.50 0.010 1 61 . 5 VAL HG1 H 0.69 0.002 1 62 . 5 VAL CG2 C 20.20 0.010 1 63 . 5 VAL HG2 H 0.70 0.004 1 64 . 6 LYS N N 127.90 0.010 1 65 . 6 LYS H H 8.96 0.003 1 66 . 6 LYS CA C 54.50 0.030 1 67 . 6 LYS HA H 5.24 0.004 1 68 . 6 LYS CB C 34.30 0.020 1 69 . 6 LYS HB3 H 1.37 0.002 1 70 . 6 LYS HB2 H 1.67 0.003 1 71 . 6 LYS CG C 24.90 0.020 1 72 . 6 LYS HG3 H 1.42 0.003 1 73 . 6 LYS HG2 H 1.26 0.004 1 74 . 6 LYS CD C 29.10 0.010 1 75 . 6 LYS CE C 42.00 0.020 1 76 . 6 LYS HD2 H 1.56 0.005 1 77 . 6 LYS HE2 H 2.89 0.006 1 78 . 6 LYS HD3 H 1.56 0.005 1 79 . 6 LYS HE3 H 2.89 0.006 1 80 . 7 THR N N 115.90 0.010 1 81 . 7 THR H H 8.76 0.002 1 82 . 7 THR CA C 60.70 0.040 1 83 . 7 THR HA H 4.90 0.002 1 84 . 7 THR CB C 70.40 0.020 1 85 . 7 THR HB H 4.79 0.009 1 86 . 7 THR CG2 C 21.40 0.050 1 87 . 7 THR HG2 H 1.14 0.000 1 88 . 8 LEU N N 121.20 0.010 1 89 . 8 LEU H H 9.06 0.003 1 90 . 8 LEU CA C 57.50 0.030 1 91 . 8 LEU HA H 4.31 0.003 1 92 . 8 LEU CB C 41.90 0.010 1 93 . 8 LEU HB3 H 1.93 0.002 1 94 . 8 LEU HB2 H 1.75 0.005 1 95 . 8 LEU CG C 27.30 0.030 1 96 . 8 LEU HG H 1.88 0.004 1 97 . 8 LEU CD1 C 25.50 0.030 1 98 . 8 LEU HD1 H 1.04 0.002 1 99 . 8 LEU CD2 C 23.80 0.010 1 100 . 8 LEU HD2 H 0.99 0.007 1 101 . 9 THR N N 106.00 0.010 1 102 . 9 THR H H 7.65 0.004 1 103 . 9 THR CA C 61.30 0.030 1 104 . 9 THR HA H 4.42 0.004 1 105 . 9 THR CB C 69.20 0.050 1 106 . 9 THR HB H 4.58 0.003 1 107 . 9 THR CG2 C 21.90 0.020 1 108 . 9 THR HG2 H 1.26 0.004 1 109 . 10 GLY N N 109.30 0.010 1 110 . 10 GLY H H 7.82 0.003 1 111 . 10 GLY CA C 45.50 0.030 1 112 . 10 GLY HA3 H 4.32 0.005 1 113 . 10 GLY HA2 H 3.61 0.003 1 114 . 11 LYS N N 121.60 0.000 1 115 . 11 LYS H H 7.28 0.004 1 116 . 11 LYS CA C 56.20 0.040 1 117 . 11 LYS HA H 4.36 0.004 1 118 . 11 LYS CB C 33.40 0.030 1 119 . 11 LYS HB3 H 1.78 0.005 1 120 . 11 LYS HB2 H 1.69 0.003 1 121 . 11 LYS CG C 25.00 0.020 1 122 . 11 LYS HG3 H 1.41 0.003 1 123 . 11 LYS HG2 H 1.26 0.003 1 124 . 11 LYS CD C 29.40 0.040 1 125 . 11 LYS CE C 42.00 0.010 1 126 . 11 LYS HD2 H 1.65 0.004 1 127 . 11 LYS HE2 H 2.93 0.006 1 128 . 11 LYS HD3 H 1.65 0.004 1 129 . 11 LYS HE3 H 2.93 0.006 1 130 . 12 THR N N 119.80 0.020 1 131 . 12 THR H H 8.61 0.003 1 132 . 12 THR CA C 62.10 0.030 1 133 . 12 THR HA H 5.09 0.004 1 134 . 12 THR CB C 70.00 0.010 1 135 . 12 THR HB H 3.92 0.005 1 136 . 12 THR CG2 C 22.00 0.020 1 137 . 12 THR HG2 H 1.05 0.004 1 138 . 13 LEU N N 128.70 0.010 1 139 . 13 LEU H H 9.68 0.004 1 140 . 13 LEU CA C 53.40 0.020 1 141 . 13 LEU HA H 4.78 0.005 1 142 . 13 LEU CB C 43.90 0.030 1 143 . 13 LEU HB3 H 1.69 0.005 1 144 . 13 LEU HB2 H 1.51 0.002 1 145 . 13 LEU CG C 27.10 0.020 1 146 . 13 LEU HG H 1.68 0.006 1 147 . 13 LEU CD1 C 24.40 0.000 1 148 . 13 LEU HD1 H 0.81 0.001 1 149 . 13 LEU CD2 C 25.40 0.020 1 150 . 13 LEU HD2 H 0.79 0.002 1 151 . 14 THR N N 117.80 0.010 1 152 . 14 THR H H 8.56 0.002 1 153 . 14 THR CA C 61.50 0.040 1 154 . 14 THR HA H 5.19 0.003 1 155 . 14 THR CB C 69.80 0.050 1 156 . 14 THR HB H 4.01 0.004 1 157 . 14 THR CG2 C 21.70 0.020 1 158 . 14 THR HG2 H 1.09 0.003 1 159 . 15 VAL N N 121.00 0.010 1 160 . 15 VAL H H 8.76 0.002 1 161 . 15 VAL CA C 59.40 0.040 1 162 . 15 VAL HA H 4.56 0.004 1 163 . 15 VAL CB C 35.60 0.010 1 164 . 15 VAL HB H 1.77 0.004 1 165 . 15 VAL CG1 C 21.90 0.010 1 166 . 15 VAL HG1 H 0.72 0.003 1 167 . 15 VAL CG2 C 19.70 0.010 1 168 . 15 VAL HG2 H 0.58 0.004 1 169 . 16 GLU N N 123.30 0.030 1 170 . 16 GLU H H 8.14 0.004 1 171 . 16 GLU CA C 54.70 0.030 1 172 . 16 GLU HA H 5.16 0.005 1 173 . 16 GLU CB C 31.10 0.020 1 174 . 16 GLU HB3 H 1.85 0.004 1 175 . 16 GLU HB2 H 1.79 0.004 1 176 . 16 GLU CG C 36.00 0.030 1 177 . 16 GLU HG3 H 2.08 0.003 1 178 . 16 GLU HG2 H 1.99 0.004 1 179 . 17 LEU N N 125.10 0.020 1 180 . 17 LEU H H 8.29 0.003 1 181 . 17 LEU CA C 54.00 0.010 1 182 . 17 LEU HA H 4.74 0.003 1 183 . 17 LEU CB C 46.80 0.030 1 184 . 17 LEU HB3 H 1.88 0.005 1 185 . 17 LEU HB2 H 1.29 0.007 1 186 . 17 LEU CG C 28.00 0.030 1 187 . 17 LEU HG H 1.68 0.003 1 188 . 17 LEU CD1 C 24.80 0.030 1 189 . 17 LEU HD1 H 0.84 0.004 1 190 . 17 LEU CD2 C 27.10 0.010 1 191 . 17 LEU HD2 H 0.75 0.012 1 192 . 18 GLU N N 120.60 0.020 1 193 . 18 GLU H H 9.35 0.002 1 194 . 18 GLU CA C 53.70 0.030 1 195 . 18 GLU HA H 4.85 0.006 1 196 . 18 GLU CB C 30.00 0.040 1 197 . 18 GLU HB3 H 2.20 0.004 1 198 . 18 GLU HB2 H 1.73 0.003 1 199 . 18 GLU CG C 35.70 0.040 1 200 . 18 GLU HG3 H 2.38 0.003 1 201 . 18 GLU HG2 H 2.25 0.003 1 202 . 19 PRO CA C 65.20 0.040 1 203 . 19 PRO HA H 4.13 0.005 1 204 . 19 PRO CB C 31.70 0.020 1 205 . 19 PRO HB3 H 2.38 0.003 1 206 . 19 PRO HB2 H 2.03 0.003 1 207 . 19 PRO CG C 28.00 0.020 1 208 . 19 PRO HG3 H 2.21 0.005 1 209 . 19 PRO HG2 H 2.07 0.002 1 210 . 19 PRO CD C 50.30 0.010 1 211 . 19 PRO HD3 H 3.98 0.008 1 212 . 19 PRO HD2 H 3.80 0.007 1 213 . 20 SER N N 103.80 0.010 1 214 . 20 SER H H 7.05 0.004 1 215 . 20 SER CA C 57.70 0.050 1 216 . 20 SER HA H 4.41 0.001 1 217 . 20 SER CB C 63.40 0.050 1 218 . 20 SER HB3 H 3.78 0.004 1 219 . 20 SER HB2 H 4.13 0.005 1 220 . 21 ASP N N 122.80 0.020 1 221 . 21 ASP H H 7.84 0.002 1 222 . 21 ASP CA C 55.20 0.010 1 223 . 21 ASP HA H 4.85 0.005 1 224 . 21 ASP CB C 42.20 0.050 1 225 . 21 ASP HB3 H 2.73 0.006 1 226 . 21 ASP HB2 H 3.09 0.005 1 227 . 22 THR N N 106.80 0.020 1 228 . 22 THR H H 8.23 0.002 1 229 . 22 THR CA C 60.20 0.020 1 230 . 22 THR HA H 4.90 0.007 1 231 . 22 THR CB C 72.20 0.030 1 232 . 22 THR HB H 4.59 0.000 1 233 . 22 THR CG2 C 22.20 0.020 1 234 . 22 THR HG2 H 1.25 0.007 1 235 . 23 VAL N N 121.20 0.020 1 236 . 23 VAL H H 8.38 0.001 1 237 . 23 VAL CA C 67.10 0.020 1 238 . 23 VAL HA H 3.39 0.003 1 239 . 23 VAL CB C 32.60 0.030 1 240 . 23 VAL HB H 2.20 0.004 1 241 . 23 VAL CG1 C 21.10 0.010 1 242 . 23 VAL HG1 H 0.73 0.003 1 243 . 23 VAL CG2 C 24.40 0.010 1 244 . 23 VAL HG2 H 1.01 0.004 1 245 . 24 GLU N N 120.80 0.010 1 246 . 24 GLU H H 10.17 0.005 1 247 . 24 GLU CA C 61.30 0.040 1 248 . 24 GLU HA H 3.86 0.003 1 249 . 24 GLU CB C 28.50 0.020 1 250 . 24 GLU CG C 37.20 0.040 1 251 . 24 GLU HG3 H 2.47 0.005 1 252 . 24 GLU HG2 H 2.33 0.003 1 253 . 24 GLU HB3 H 2.02 0.004 1 254 . 24 GLU HB2 H 2.02 0.004 1 255 . 25 ASN N N 121.10 0.030 1 256 . 25 ASN H H 7.95 0.004 1 257 . 25 ASN CA C 55.90 0.040 1 258 . 25 ASN HA H 4.57 0.002 1 259 . 25 ASN CB C 38.10 0.030 1 260 . 25 ASN HB3 H 2.85 0.002 1 261 . 25 ASN HB2 H 3.15 0.004 1 262 . 25 ASN ND2 N 110.10 0.010 1 263 . 25 ASN HD21 H 8.06 0.004 1 264 . 25 ASN HD22 H 6.89 0.005 1 265 . 26 LEU N N 123.00 0.020 1 266 . 26 LEU H H 7.74 0.003 1 267 . 26 LEU CA C 58.70 0.030 1 268 . 26 LEU HA H 4.01 0.003 1 269 . 26 LEU CB C 40.70 0.020 1 270 . 26 LEU HB3 H 2.37 0.004 1 271 . 26 LEU HB2 H 1.26 0.007 1 272 . 26 LEU CG C 27.30 0.040 1 273 . 26 LEU HG H 1.48 0.006 1 274 . 26 LEU CD1 C 23.40 0.020 1 275 . 26 LEU HD1 H 0.76 0.004 1 276 . 26 LEU CD2 C 27.70 0.040 1 277 . 26 LEU HD2 H 0.66 0.003 1 278 . 27 LYS N N 118.00 0.020 1 279 . 27 LYS H H 8.54 0.003 1 280 . 27 LYS CA C 59.20 0.040 1 281 . 27 LYS HA H 4.64 0.005 1 282 . 27 LYS CB C 33.90 0.010 1 283 . 27 LYS HB3 H 1.45 0.003 1 284 . 27 LYS HB2 H 2.00 0.006 1 285 . 27 LYS CG C 26.60 0.010 1 286 . 27 LYS HG3 H 1.51 0.003 1 287 . 27 LYS HG2 H 1.46 0.005 1 288 . 27 LYS CD C 30.70 0.010 1 289 . 27 LYS CE C 42.50 0.010 1 290 . 27 LYS HE2 H 2.75 0.004 1 291 . 27 LYS HE3 H 2.60 0.005 1 292 . 27 LYS HD2 H 1.69 0.006 1 293 . 27 LYS HD3 H 1.69 0.006 1 294 . 28 ALA N N 123.20 0.020 1 295 . 28 ALA H H 8.14 0.003 1 296 . 28 ALA CA C 55.30 0.020 1 297 . 28 ALA HA H 4.18 0.003 1 298 . 28 ALA CB C 18.00 0.040 1 299 . 28 ALA HB H 1.62 0.003 1 300 . 29 LYS N N 118.90 0.010 1 301 . 29 LYS H H 7.86 0.004 1 302 . 29 LYS CA C 58.80 0.020 1 303 . 29 LYS HA H 4.23 0.005 1 304 . 29 LYS CB C 31.90 0.030 1 305 . 29 LYS HB3 H 1.84 0.004 1 306 . 29 LYS HB2 H 2.14 0.003 1 307 . 29 LYS CG C 25.70 0.010 1 308 . 29 LYS HG3 H 1.71 0.005 1 309 . 29 LYS HG2 H 1.60 0.002 1 310 . 29 LYS CD C 28.70 0.010 1 311 . 29 LYS HD3 H 1.79 0.004 1 312 . 29 LYS HD2 H 1.63 0.006 1 313 . 29 LYS CE C 42.40 0.020 1 314 . 29 LYS HE3 H 3.09 0.003 1 315 . 29 LYS HE2 H 3.01 0.003 1 316 . 30 ILE N N 120.50 0.020 1 317 . 30 ILE H H 8.09 0.003 1 318 . 30 ILE CA C 65.80 0.040 1 319 . 30 ILE HA H 3.45 0.005 1 320 . 30 ILE CB C 37.00 0.030 1 321 . 30 ILE HB H 2.21 0.004 1 322 . 30 ILE CG1 C 30.00 0.020 1 323 . 30 ILE HG13 H 1.81 0.005 1 324 . 30 ILE HG12 H 0.68 0.005 1 325 . 30 ILE CG2 C 17.10 0.020 1 326 . 30 ILE HG2 H 0.66 0.005 1 327 . 30 ILE CD1 C 15.60 0.010 1 328 . 30 ILE HD1 H 0.82 0.007 1 329 . 31 GLN N N 123.40 0.010 1 330 . 31 GLN H H 8.63 0.002 1 331 . 31 GLN CA C 59.90 0.030 1 332 . 31 GLN HA H 3.78 0.004 1 333 . 31 GLN CB C 27.80 0.030 1 334 . 31 GLN HB3 H 2.44 0.003 1 335 . 31 GLN HB2 H 1.92 0.004 1 336 . 31 GLN CG C 33.70 0.020 1 337 . 31 GLN HG3 H 2.27 0.006 1 338 . 31 GLN HG2 H 1.94 0.005 1 339 . 31 GLN NE2 N 110.00 0.010 1 340 . 31 GLN HE21 H 7.62 0.003 1 341 . 31 GLN HE22 H 6.81 0.004 1 342 . 32 ASP N N 119.60 0.010 1 343 . 32 ASP H H 8.08 0.003 1 344 . 32 ASP CA C 57.50 0.060 1 345 . 32 ASP HA H 4.32 0.002 1 346 . 32 ASP CB C 41.20 0.030 1 347 . 32 ASP HB3 H 2.88 0.004 1 348 . 32 ASP HB2 H 2.75 0.003 1 349 . 33 LYS N N 114.90 0.020 1 350 . 33 LYS H H 7.35 0.003 1 351 . 33 LYS CA C 57.60 0.040 1 352 . 33 LYS HA H 4.35 0.006 1 353 . 33 LYS CB C 34.20 0.030 1 354 . 33 LYS HB3 H 2.02 0.004 1 355 . 33 LYS HB2 H 1.83 0.003 1 356 . 33 LYS CG C 25.10 0.020 1 357 . 33 LYS CD C 28.60 0.020 1 358 . 33 LYS HD3 H 1.75 0.005 1 359 . 33 LYS HD2 H 1.67 0.006 1 360 . 33 LYS CE C 42.20 0.030 1 361 . 33 LYS HE3 H 3.18 0.003 1 362 . 33 LYS HE2 H 3.08 0.005 1 363 . 33 LYS HG3 H 1.64 0.002 1 364 . 33 LYS HG2 H 1.64 0.002 1 365 . 34 GLU N N 115.50 0.020 1 366 . 34 GLU H H 8.67 0.003 1 367 . 34 GLU CA C 55.20 0.030 1 368 . 34 GLU HA H 4.63 0.006 1 369 . 34 GLU CB C 33.10 0.020 1 370 . 34 GLU HB3 H 2.14 0.003 1 371 . 34 GLU HB2 H 1.73 0.005 1 372 . 34 GLU CG C 36.50 0.040 1 373 . 34 GLU HG3 H 2.17 0.003 1 374 . 34 GLU HG2 H 2.09 0.004 1 375 . 35 GLY N N 108.60 0.020 1 376 . 35 GLY H H 8.49 0.002 1 377 . 35 GLY CA C 46.00 0.030 1 378 . 35 GLY HA3 H 4.12 0.004 1 379 . 35 GLY HA2 H 3.91 0.005 1 380 . 36 ILE N N 120.00 0.020 1 381 . 36 ILE H H 6.19 0.006 1 382 . 36 ILE CA C 57.40 0.020 1 383 . 36 ILE HA H 4.46 0.004 1 384 . 36 ILE CB C 40.20 0.040 1 385 . 36 ILE HB H 1.45 0.003 1 386 . 36 ILE CG1 C 27.00 0.020 1 387 . 36 ILE HG13 H 1.41 0.006 1 388 . 36 ILE HG12 H 1.12 0.004 1 389 . 36 ILE CG2 C 17.70 0.020 1 390 . 36 ILE HG2 H 0.93 0.003 1 391 . 36 ILE CD1 C 13.50 0.010 1 392 . 36 ILE HD1 H 0.82 0.004 1 393 . 37 PRO CA C 61.60 0.050 1 394 . 37 PRO HA H 4.62 0.004 1 395 . 37 PRO CB C 31.60 0.030 1 396 . 37 PRO HB3 H 2.42 0.005 1 397 . 37 PRO HB2 H 1.96 0.007 1 398 . 37 PRO CG C 28.20 0.010 1 399 . 37 PRO CD C 51.10 0.030 1 400 . 37 PRO HD3 H 4.18 0.003 1 401 . 37 PRO HD2 H 3.56 0.005 1 402 . 37 PRO HG3 H 2.06 0.003 1 403 . 37 PRO HG2 H 2.06 0.003 1 404 . 38 PRO CA C 66.30 0.030 1 405 . 38 PRO HA H 4.06 0.006 1 406 . 38 PRO CB C 32.90 0.020 1 407 . 38 PRO HB3 H 2.27 0.003 1 408 . 38 PRO HB2 H 2.05 0.007 1 409 . 38 PRO CG C 27.70 0.020 1 410 . 38 PRO HG3 H 2.19 0.005 1 411 . 38 PRO HG2 H 1.65 0.004 1 412 . 38 PRO CD C 50.90 0.020 1 413 . 38 PRO HD3 H 3.73 0.005 1 414 . 38 PRO HD2 H 3.73 0.005 1 415 . 39 ASP N N 113.40 0.020 1 416 . 39 ASP H H 8.53 0.003 1 417 . 39 ASP CA C 55.60 0.060 1 418 . 39 ASP HA H 4.43 0.005 1 419 . 40 GLN N N 117.10 0.020 1 420 . 40 GLN H H 7.91 0.003 1 421 . 40 GLN CA C 55.50 0.060 1 422 . 40 GLN HA H 4.45 0.004 1 423 . 40 GLN CB C 30.10 0.020 1 424 . 40 GLN HB3 H 2.47 0.003 1 425 . 40 GLN HB2 H 1.79 0.006 1 426 . 40 GLN CG C 34.40 0.020 1 427 . 40 GLN NE2 N 111.60 0.010 1 428 . 40 GLN HE21 H 7.68 0.003 1 429 . 40 GLN HE22 H 6.76 0.004 1 430 . 40 GLN HG3 H 2.38 0.003 1 431 . 40 GLN HG2 H 2.38 0.003 1 432 . 41 GLN N N 118.60 0.020 1 433 . 41 GLN H H 7.37 0.002 1 434 . 41 GLN CA C 56.50 0.010 1 435 . 41 GLN HA H 4.14 0.006 1 436 . 41 GLN CB C 30.90 0.030 1 437 . 41 GLN HB3 H 1.91 0.003 1 438 . 41 GLN HB2 H 1.88 0.004 1 439 . 41 GLN CG C 33.60 0.040 1 440 . 41 GLN HG3 H 2.52 0.004 1 441 . 41 GLN HG2 H 1.64 0.003 1 442 . 41 GLN NE2 N 103.90 0.010 1 443 . 41 GLN HE21 H 6.69 0.001 1 444 . 41 GLN HE22 H 6.43 0.003 1 445 . 42 ARG N N 124.60 0.020 1 446 . 42 ARG H H 8.47 0.002 1 447 . 42 ARG CA C 55.40 0.050 1 448 . 42 ARG HA H 4.47 0.004 1 449 . 42 ARG CB C 31.40 0.030 1 450 . 42 ARG HB3 H 1.67 0.005 1 451 . 42 ARG HB2 H 1.55 0.004 1 452 . 42 ARG CG C 27.30 0.030 1 453 . 42 ARG HG3 H 1.46 0.004 1 454 . 42 ARG HG2 H 1.30 0.004 1 455 . 42 ARG CD C 43.70 0.020 1 456 . 42 ARG NE N 84.10 0.010 1 457 . 42 ARG HE H 7.16 0.004 1 458 . 42 ARG HD3 H 3.08 0.003 1 459 . 42 ARG HD2 H 3.08 0.003 1 460 . 43 LEU N N 125.80 0.020 1 461 . 43 LEU H H 8.97 0.002 1 462 . 43 LEU CA C 52.80 0.050 1 463 . 43 LEU HA H 5.29 0.003 1 464 . 43 LEU CB C 44.30 0.030 1 465 . 43 LEU HB3 H 1.03 0.005 1 466 . 43 LEU HB2 H 1.70 0.006 1 467 . 43 LEU CG C 26.90 0.020 1 468 . 43 LEU HG H 1.50 0.003 1 469 . 43 LEU CD1 C 26.90 0.010 1 470 . 43 LEU HD1 H 0.80 0.002 1 471 . 43 LEU CD2 C 24.00 0.020 1 472 . 43 LEU HD2 H 0.81 0.002 1 473 . 44 ILE N N 122.70 0.020 1 474 . 44 ILE H H 9.14 0.003 1 475 . 44 ILE CA C 59.10 0.020 1 476 . 44 ILE HA H 4.88 0.005 1 477 . 44 ILE CB C 40.40 0.030 1 478 . 44 ILE HB H 1.80 0.003 1 479 . 44 ILE CG1 C 27.30 0.020 1 480 . 44 ILE HG13 H 1.37 0.005 1 481 . 44 ILE HG12 H 1.09 0.005 1 482 . 44 ILE CG2 C 17.60 0.010 1 483 . 44 ILE HG2 H 0.70 0.003 1 484 . 44 ILE CD1 C 12.20 0.010 1 485 . 44 ILE HD1 H 0.66 0.003 1 486 . 45 PHE N N 127.20 0.010 1 487 . 45 PHE H H 9.14 0.003 1 488 . 45 PHE CA C 56.00 0.030 1 489 . 45 PHE HA H 5.19 0.002 1 490 . 45 PHE CB C 42.90 0.030 1 491 . 45 PHE HB3 H 2.93 0.005 1 492 . 45 PHE HB2 H 2.77 0.003 1 493 . 45 PHE CZ C 130.20 0.000 1 494 . 45 PHE HZ H 7.46 0.000 1 495 . 45 PHE CD1 C 132.20 0.000 1 496 . 45 PHE CD2 C 132.20 0.000 1 497 . 45 PHE HD1 H 7.40 0.000 1 498 . 45 PHE HD2 H 7.40 0.000 1 499 . 45 PHE CE1 C 132.20 0.000 1 500 . 45 PHE HE1 H 7.54 0.000 1 501 . 45 PHE CE2 C 132.20 0.000 1 502 . 45 PHE HE2 H 7.54 0.000 1 503 . 46 ALA N N 133.10 0.020 1 504 . 46 ALA H H 9.02 0.005 1 505 . 46 ALA CA C 52.50 0.010 1 506 . 46 ALA HA H 3.70 0.004 1 507 . 46 ALA CB C 16.30 0.020 1 508 . 46 ALA HB H 0.77 0.004 1 509 . 47 GLY N N 102.50 0.020 1 510 . 47 GLY H H 8.07 0.002 1 511 . 47 GLY CA C 45.40 0.010 1 512 . 47 GLY HA3 H 4.11 0.004 1 513 . 47 GLY HA2 H 3.46 0.001 1 514 . 48 LYS N N 122.00 0.020 1 515 . 48 LYS H H 8.06 0.004 1 516 . 48 LYS CA C 54.60 0.030 1 517 . 48 LYS HA H 4.65 0.005 1 518 . 48 LYS CB C 34.60 0.020 1 519 . 48 LYS CG C 24.70 0.030 1 520 . 48 LYS CD C 29.20 0.020 1 521 . 48 LYS CE C 42.30 0.020 1 522 . 48 LYS HB3 H 1.97 0.005 1 523 . 48 LYS HB2 H 1.97 0.005 1 524 . 48 LYS HG3 H 1.56 0.006 1 525 . 48 LYS HG2 H 1.56 0.006 1 526 . 48 LYS HD2 H 1.89 0.007 1 527 . 48 LYS HE2 H 3.16 0.004 1 528 . 48 LYS HD3 H 1.89 0.007 1 529 . 48 LYS HE3 H 3.16 0.004 1 530 . 49 GLN N N 123.00 0.010 1 531 . 49 GLN H H 8.63 0.004 1 532 . 49 GLN CA C 55.20 0.010 1 533 . 49 GLN HA H 4.82 0.007 1 534 . 49 GLN CB C 29.50 0.040 1 535 . 49 GLN CG C 34.60 0.030 1 536 . 49 GLN NE2 N 112.30 0.010 1 537 . 49 GLN HE21 H 7.59 0.004 1 538 . 49 GLN HE22 H 6.88 0.006 1 539 . 49 GLN HB3 H 1.96 0.004 1 540 . 49 GLN HB2 H 1.96 0.004 1 541 . 49 GLN HG3 H 2.25 0.004 1 542 . 49 GLN HG2 H 2.25 0.004 1 543 . 50 LEU N N 126.00 0.020 1 544 . 50 LEU H H 8.61 0.004 1 545 . 50 LEU CA C 55.20 0.020 1 546 . 50 LEU HA H 3.86 0.004 1 547 . 50 LEU CB C 41.10 0.020 1 548 . 50 LEU HB3 H 1.11 0.004 1 549 . 50 LEU HB2 H 1.46 0.004 1 550 . 50 LEU CG C 27.10 0.030 1 551 . 50 LEU HG H 1.04 0.006 1 552 . 50 LEU CD1 C 25.50 0.020 1 553 . 50 LEU HD1 H 0.48 0.003 1 554 . 50 LEU CD2 C 22.20 0.010 1 555 . 50 LEU HD2 H 0.04 0.002 1 556 . 51 GLU N N 123.40 0.020 1 557 . 51 GLU H H 8.21 0.002 1 558 . 51 GLU CA C 55.50 0.040 1 559 . 51 GLU HA H 4.55 0.003 1 560 . 51 GLU CB C 32.30 0.010 1 561 . 51 GLU HB3 H 2.17 0.003 1 562 . 51 GLU HB2 H 1.91 0.003 1 563 . 51 GLU CG C 36.30 0.040 1 564 . 51 GLU HG3 H 2.43 0.004 1 565 . 51 GLU HG2 H 2.30 0.004 1 566 . 52 ASP N N 120.90 0.020 1 567 . 52 ASP H H 8.17 0.003 1 568 . 52 ASP CA C 56.20 0.030 1 569 . 52 ASP HA H 4.27 0.003 1 570 . 52 ASP CB C 40.40 0.030 1 571 . 52 ASP HB3 H 2.64 0.003 1 572 . 52 ASP HB2 H 2.47 0.004 1 573 . 53 GLY N N 111.10 0.020 1 574 . 53 GLY H H 9.98 0.006 1 575 . 53 GLY CA C 45.20 0.020 1 576 . 53 GLY HA3 H 4.22 0.003 1 577 . 53 GLY HA2 H 3.93 0.004 1 578 . 54 ARG N N 119.10 0.010 1 579 . 54 ARG H H 7.49 0.003 1 580 . 54 ARG CA C 54.30 0.030 1 581 . 54 ARG HA H 4.78 0.010 1 582 . 54 ARG CB C 32.40 0.010 1 583 . 54 ARG CG C 27.30 0.030 1 584 . 54 ARG HG3 H 1.94 0.004 1 585 . 54 ARG HG2 H 1.64 0.004 1 586 . 54 ARG CD C 42.80 0.000 1 587 . 54 ARG NE N 85.40 0.020 1 588 . 54 ARG HE H 7.23 0.005 1 589 . 54 ARG HB3 H 2.32 0.007 1 590 . 54 ARG HB2 H 2.32 0.007 1 591 . 54 ARG HD3 H 3.19 0.005 1 592 . 54 ARG HD2 H 3.19 0.005 1 593 . 55 THR N N 111.10 0.020 1 594 . 55 THR H H 8.70 0.003 1 595 . 55 THR CA C 60.50 0.020 1 596 . 55 THR HA H 4.97 0.005 1 597 . 55 THR CB C 71.20 0.050 1 598 . 55 THR HB H 4.59 0.003 1 599 . 55 THR CG2 C 22.30 0.020 1 600 . 55 THR HG2 H 1.20 0.004 1 601 . 56 LEU N N 120.40 0.020 1 602 . 56 LEU H H 8.66 0.003 1 603 . 56 LEU CA C 58.60 0.050 1 604 . 56 LEU HA H 4.10 0.003 1 605 . 56 LEU CB C 38.90 0.030 1 606 . 56 LEU HB3 H 1.28 0.004 1 607 . 56 LEU HB2 H 2.01 0.004 1 608 . 56 LEU CG C 27.20 0.040 1 609 . 56 LEU HG H 1.70 0.009 1 610 . 56 LEU CD1 C 26.30 0.010 1 611 . 56 LEU HD1 H 0.70 0.006 1 612 . 56 LEU CD2 C 22.20 0.020 1 613 . 56 LEU HD2 H 0.56 0.005 1 614 . 57 SER N N 113.80 0.020 1 615 . 57 SER H H 8.71 0.003 1 616 . 57 SER CA C 60.60 0.060 1 617 . 57 SER HA H 4.39 0.004 1 618 . 57 SER CB C 62.60 0.050 1 619 . 57 SER HB3 H 3.79 0.003 1 620 . 57 SER HB2 H 3.94 0.003 1 621 . 58 ASP N N 124.20 0.020 1 622 . 58 ASP H H 7.85 0.003 1 623 . 58 ASP CA C 57.00 0.040 1 624 . 58 ASP HA H 4.34 0.005 1 625 . 58 ASP CB C 40.10 0.030 1 626 . 58 ASP HB3 H 2.26 0.003 1 627 . 58 ASP HB2 H 2.93 0.003 1 628 . 59 TYR N N 115.90 0.010 1 629 . 59 TYR H H 7.49 0.003 1 630 . 59 TYR CA C 58.50 0.020 1 631 . 59 TYR HA H 4.54 0.004 1 632 . 59 TYR CB C 39.40 0.040 1 633 . 59 TYR HB3 H 3.44 0.002 1 634 . 59 TYR HB2 H 2.57 0.005 1 635 . 59 TYR CD1 C 133.50 0.000 1 636 . 59 TYR CD2 C 133.50 0.000 1 637 . 59 TYR HD1 H 7.22 0.000 1 638 . 59 TYR CE1 C 118.80 0.000 1 639 . 59 TYR CE2 C 118.80 0.000 1 640 . 59 TYR HE1 H 6.85 0.000 1 641 . 59 TYR HE2 H 6.85 0.000 1 642 . 60 ASN N N 115.30 0.010 1 643 . 60 ASN H H 8.15 0.003 1 644 . 60 ASN CA C 54.10 0.030 1 645 . 60 ASN HA H 4.46 0.005 1 646 . 60 ASN CB C 37.20 0.040 1 647 . 60 ASN HB3 H 2.83 0.003 1 648 . 60 ASN HB2 H 3.23 0.003 1 649 . 60 ASN ND2 N 111.80 0.010 1 650 . 60 ASN HD21 H 7.54 0.004 1 651 . 60 ASN HD22 H 6.83 0.004 1 652 . 61 LEU N N 118.00 0.010 1 653 . 61 LEU H H 6.81 0.002 1 654 . 61 LEU CA C 56.00 0.020 1 655 . 61 LEU HA H 3.70 0.004 1 656 . 61 LEU CB C 42.60 0.030 1 657 . 61 LEU HB3 H 0.97 0.004 1 658 . 61 LEU HB2 H 1.32 0.006 1 659 . 61 LEU CG C 27.90 0.040 1 660 . 61 LEU HG H 1.11 0.005 1 661 . 61 LEU CD1 C 26.30 0.030 1 662 . 61 LEU HD1 H 0.55 0.002 1 663 . 61 LEU CD2 C 23.50 0.020 1 664 . 62 GLN N N 118.50 0.010 1 665 . 62 GLN H H 7.69 0.004 1 666 . 62 GLN CA C 53.50 0.030 1 667 . 62 GLN HA H 4.60 0.003 1 668 . 62 GLN CB C 32.40 0.050 1 669 . 62 GLN HB3 H 2.22 0.005 1 670 . 62 GLN HB2 H 1.84 0.006 1 671 . 62 GLN CG C 33.20 0.080 1 672 . 62 GLN NE2 N 112.50 0.010 1 673 . 62 GLN HE21 H 7.25 0.004 1 674 . 62 GLN HE22 H 6.81 0.003 1 675 . 62 GLN HG3 H 2.36 0.008 1 676 . 62 GLN HG2 H 2.36 0.008 1 677 . 63 LYS N N 119.70 0.010 1 678 . 63 LYS H H 8.41 0.003 1 679 . 63 LYS CA C 58.00 0.000 1 680 . 63 LYS HA H 4.04 0.003 1 681 . 63 LYS CB C 32.60 0.020 1 682 . 63 LYS HB3 H 1.96 0.004 1 683 . 63 LYS HB2 H 1.84 0.005 1 684 . 63 LYS CG C 24.50 0.020 1 685 . 63 LYS HG3 H 1.52 0.002 1 686 . 63 LYS HG2 H 1.48 0.004 1 687 . 63 LYS CD C 29.80 0.000 1 688 . 63 LYS CE C 42.10 0.030 1 689 . 63 LYS HD2 H 1.73 0.004 1 690 . 63 LYS HE2 H 3.03 0.005 1 691 . 63 LYS HD3 H 1.73 0.004 1 692 . 63 LYS HE3 H 3.03 0.005 1 693 . 64 GLU N N 115.60 0.020 1 694 . 64 GLU H H 9.11 0.004 1 695 . 64 GLU CA C 58.30 0.020 1 696 . 64 GLU HA H 3.32 0.007 1 697 . 64 GLU CB C 26.30 0.030 1 698 . 64 GLU HB3 H 2.45 0.008 1 699 . 64 GLU HB2 H 2.37 0.004 1 700 . 64 GLU CG C 37.30 0.040 1 701 . 64 GLU HG3 H 2.18 0.003 1 702 . 64 GLU HG2 H 2.18 0.003 1 703 . 65 SER N N 116.10 0.010 1 704 . 65 SER H H 7.92 0.003 1 705 . 65 SER CA C 61.20 0.040 1 706 . 65 SER HA H 4.60 0.003 1 707 . 65 SER CB C 64.70 0.030 1 708 . 65 SER HB3 H 3.81 0.006 1 709 . 65 SER HB2 H 3.65 0.012 1 710 . 66 THR N N 118.00 0.020 1 711 . 66 THR H H 8.64 0.003 1 712 . 66 THR CA C 62.50 0.040 1 713 . 66 THR HA H 5.24 0.005 1 714 . 66 THR CB C 70.10 0.020 1 715 . 66 THR HB H 4.08 0.002 1 716 . 66 THR CG2 C 21.50 0.030 1 717 . 66 THR HG2 H 0.90 0.003 1 718 . 67 ILE N N 127.70 0.020 1 719 . 67 ILE H H 9.32 0.002 1 720 . 67 ILE CA C 59.60 0.050 1 721 . 67 ILE HA H 4.63 0.004 1 722 . 67 ILE CB C 41.10 0.020 1 723 . 67 ILE HB H 1.74 0.005 1 724 . 67 ILE CG1 C 28.50 0.020 1 725 . 67 ILE HG13 H 1.44 0.005 1 726 . 67 ILE HG12 H 0.89 0.004 1 727 . 67 ILE CG2 C 19.60 0.000 1 728 . 67 ILE HG2 H 0.84 0.006 1 729 . 67 ILE CD1 C 15.30 0.010 1 730 . 67 ILE HD1 H 0.66 0.002 1 731 . 68 HIS N N 125.20 0.030 1 732 . 68 HIS H H 9.34 0.003 1 733 . 68 HIS CA C 56.30 0.020 1 734 . 68 HIS HA H 5.01 0.005 1 735 . 68 HIS CB C 31.40 0.050 1 736 . 68 HIS HB3 H 3.08 0.001 1 737 . 68 HIS HB2 H 3.05 0.004 1 738 . 68 HIS CD2 C 119.70 0.000 1 739 . 68 HIS HD2 H 7.07 0.000 1 740 . 68 HIS CE1 C 137.70 0.000 1 741 . 68 HIS HE1 H 8.00 0.000 1 742 . 69 LEU N N 125.00 0.010 1 743 . 69 LEU H H 8.33 0.004 1 744 . 69 LEU CA C 54.20 0.050 1 745 . 69 LEU HA H 5.09 0.004 1 746 . 69 LEU CB C 43.80 0.030 1 747 . 69 LEU HB3 H 1.68 0.008 1 748 . 69 LEU HB2 H 1.10 0.006 1 749 . 69 LEU CG C 27.80 0.030 1 750 . 69 LEU HG H 1.38 0.005 1 751 . 69 LEU CD1 C 24.40 0.010 1 752 . 69 LEU HD1 H 0.85 0.007 1 753 . 69 LEU CD2 C 26.20 0.020 1 754 . 69 LEU HD2 H 0.75 0.003 1 755 . 70 VAL N N 126.40 0.010 1 756 . 70 VAL H H 9.23 0.002 1 757 . 70 VAL CA C 60.50 0.040 1 758 . 70 VAL HA H 4.41 0.001 1 759 . 70 VAL CB C 34.70 0.020 1 760 . 70 VAL HB H 2.12 0.001 1 761 . 70 VAL CG1 C 21.50 0.010 1 762 . 70 VAL HG1 H 0.94 0.003 1 763 . 70 VAL CG2 C 20.40 0.010 1 764 . 70 VAL HG2 H 0.83 0.003 1 765 . 71 LEU N N 122.90 0.020 1 766 . 71 LEU H H 8.06 0.002 1 767 . 71 LEU CA C 54.40 0.010 1 768 . 71 LEU HA H 4.86 0.003 1 769 . 71 LEU CB C 42.90 0.010 1 770 . 71 LEU HB3 H 1.64 0.003 1 771 . 71 LEU HB2 H 1.57 0.002 1 772 . 71 LEU CG C 27.50 0.030 1 773 . 71 LEU HG H 1.66 0.003 1 774 . 71 LEU CD1 C 25.00 0.010 1 775 . 71 LEU HD1 H 0.97 0.003 1 776 . 71 LEU CD2 C 24.00 0.000 1 777 . 71 LEU HD2 H 0.88 0.002 1 778 . 72 ARG N N 123.90 0.020 1 779 . 72 ARG H H 8.54 0.003 1 780 . 72 ARG CA C 55.90 0.020 1 781 . 72 ARG HA H 4.23 0.003 1 782 . 72 ARG CB C 31.30 0.030 1 783 . 72 ARG HB3 H 1.75 0.003 1 784 . 72 ARG HB2 H 1.52 0.004 1 785 . 72 ARG CG C 27.30 0.020 1 786 . 72 ARG CD C 43.60 0.000 1 787 . 72 ARG NE N 84.30 0.010 1 788 . 72 ARG HE H 7.11 0.007 1 789 . 72 ARG HG3 H 1.53 0.006 1 790 . 72 ARG HG2 H 1.53 0.006 1 791 . 72 ARG HD3 H 3.14 0.004 1 792 . 72 ARG HD2 H 3.14 0.004 1 793 . 73 LEU N N 124.70 0.020 1 794 . 73 LEU H H 8.35 0.003 1 795 . 73 LEU CA C 54.80 0.010 1 796 . 73 LEU HA H 4.39 0.001 1 797 . 73 LEU CB C 42.50 0.010 1 798 . 73 LEU HB3 H 1.64 0.002 1 799 . 73 LEU HB2 H 1.56 0.003 1 800 . 73 LEU CG C 27.20 0.010 1 801 . 73 LEU HG H 1.62 0.002 1 802 . 73 LEU CD1 C 25.00 0.010 1 803 . 73 LEU HD1 H 0.93 0.004 1 804 . 73 LEU CD2 C 23.30 0.000 1 805 . 73 LEU HD2 H 0.87 0.002 1 806 . 74 ARG N N 122.00 0.020 1 807 . 74 ARG H H 8.43 0.003 1 808 . 74 ARG CA C 56.60 0.020 1 809 . 74 ARG HA H 4.29 0.004 1 810 . 74 ARG CB C 30.70 0.030 1 811 . 74 ARG HB3 H 1.86 0.003 1 812 . 74 ARG HB2 H 1.79 0.002 1 813 . 74 ARG CG C 27.10 0.010 1 814 . 74 ARG CD C 43.40 0.010 1 815 . 74 ARG NE N 84.70 0.020 1 816 . 74 ARG HE H 7.25 0.005 1 817 . 74 ARG HG3 H 1.64 0.004 1 818 . 74 ARG HG2 H 1.64 0.004 1 819 . 74 ARG HD3 H 3.20 0.002 1 820 . 74 ARG HD2 H 3.20 0.002 1 821 . 75 GLY N N 111.10 0.020 1 822 . 75 GLY H H 8.48 0.004 1 823 . 75 GLY CA C 45.30 0.020 1 824 . 75 GLY HA3 H 3.96 0.002 1 825 . 75 GLY HA2 H 3.96 0.002 1 826 . 76 GLY N N 115.20 0.020 1 827 . 76 GLY H H 7.94 0.004 1 828 . 76 GLY CA C 46.10 0.000 1 829 . 76 GLY HA3 H 3.81 0.000 1 830 . 76 GLY HA2 H 3.74 0.000 1 stop_ save_