data_4969 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C and 15N chemical shift assignments for the Brucella D4.4 VH antibody fragment ; _BMRB_accession_number 4969 _BMRB_flat_file_name bmr4969.str _Entry_type original _Submission_date 2001-03-07 _Accession_date 2001-03-07 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vranken Wim F . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 731 "13C chemical shifts" 360 "15N chemical shifts" 140 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-12-23 original BMRB . stop_ _Original_release_date 2001-03-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of a Llama Single-domain Antibody with Hydrophobic Residues typical of the VH/VL Interface ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22088138 _PubMed_ID 12093273 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vranken Wim F. . 2 Tolkatchev Dmitri . . 3 Xu Ping . . 4 Tanha Jamshid . . 5 Chen Zhigang . . 6 Narang Saran . . 7 Ni Feng . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 41 _Journal_issue 27 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8570 _Page_last 8579 _Year 2002 _Details . save_ ################################## # Molecular system description # ################################## save_system_BrucD4.4VH _Saveframe_category molecular_system _Mol_system_name 'Bruc D4.4 VH fragment' _Abbreviation_common BrucD4.4VH _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Bruc D4.4 VH fragment' $BrucD4.4 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function antibody stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_BrucD4.4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'VH antibody fragment' _Abbreviation_common VH _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details ; Sequence includes a tag tail of 18 residues, actual VH fragment sequence terminates at Ser117 ; ############################## # Polymer residue sequence # ############################## _Residue_count 135 _Mol_residue_sequence ; DVQLQASGGGLVQPGGSLRV SCAASGFTFSSYHMAWVRQA PGKGLEWVSTINPGDGSTYY ADSVKGRFTISRDNAKNTLY LQMNSLKSEDTAVYYCAKYS GGALDAWGQGTQVTVSSQSE QKLISEEDLNHHHHH ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 VAL 3 GLN 4 LEU 5 GLN 6 ALA 7 SER 8 GLY 9 GLY 10 GLY 11 LEU 12 VAL 13 GLN 14 PRO 15 GLY 16 GLY 17 SER 18 LEU 19 ARG 20 VAL 21 SER 22 CYS 23 ALA 24 ALA 25 SER 26 GLY 27 PHE 28 THR 29 PHE 30 SER 31 SER 32 TYR 33 HIS 34 MET 35 ALA 36 TRP 37 VAL 38 ARG 39 GLN 40 ALA 41 PRO 42 GLY 43 LYS 44 GLY 45 LEU 46 GLU 47 TRP 48 VAL 49 SER 50 THR 51 ILE 52 ASN 53 PRO 54 GLY 55 ASP 56 GLY 57 SER 58 THR 59 TYR 60 TYR 61 ALA 62 ASP 63 SER 64 VAL 65 LYS 66 GLY 67 ARG 68 PHE 69 THR 70 ILE 71 SER 72 ARG 73 ASP 74 ASN 75 ALA 76 LYS 77 ASN 78 THR 79 LEU 80 TYR 81 LEU 82 GLN 83 MET 84 ASN 85 SER 86 LEU 87 LYS 88 SER 89 GLU 90 ASP 91 THR 92 ALA 93 VAL 94 TYR 95 TYR 96 CYS 97 ALA 98 LYS 99 TYR 100 SER 101 GLY 102 GLY 103 ALA 104 LEU 105 ASP 106 ALA 107 TRP 108 GLY 109 GLN 110 GLY 111 THR 112 GLN 113 VAL 114 THR 115 VAL 116 SER 117 SER 118 GLN 119 SER 120 GLU 121 GLN 122 LYS 123 LEU 124 ILE 125 SER 126 GLU 127 GLU 128 ASP 129 LEU 130 ASN 131 HIS 132 HIS 133 HIS 134 HIS 135 HIS stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 1IEH 'Solution Structure Of A Soluble Single-Domain Antibody With Hydrophobic Residues Typical Of A VlVH INTERFACE' 100.00 135 100.00 100.00 1.81e-74 GenBank AAL35875 'immunoglobulin heavy chain variable domain [Lama glama]' 86.67 117 99.15 100.00 2.77e-62 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $BrucD4.4 Llama 9844 Eukaryota Metazoa Lama glama 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 $BrucD4.4 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $BrucD4.4 . mM 0.4 0.6 '[U-13C; U-15N]' 'sodium phosphate buffer' 10 mM . . . NaCl 150 mM . . . EDTA 0.2 mM . . . stop_ save_ ############################ # Computer software used # ############################ save_NMRview _Saveframe_category software _Name NMRview _Version 4.1.3 loop_ _Task 'Data analysis' 'Data visualization' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 1.7 loop_ _Task 'Data processing' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC' _Sample_label . save_ save_13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC' _Sample_label . save_ save_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HNcoCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNcoCA _Sample_label . save_ save_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCAcoNH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCAcoNH _Sample_label . save_ save_HBHAcoNH_7 _Saveframe_category NMR_applied_experiment _Experiment_name HBHAcoNH _Sample_label . save_ save_13C_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '13C TOCSY' _Sample_label . save_ save_combined_15N/13C_3D_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'combined 15N/13C 3D NOESY' _Sample_label . save_ ####################### # Sample conditions # ####################### save_cond1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.095 0.005 M pH 6.8 0.1 n/a temperature 303 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 external 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_shifts1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '15N HSQC' stop_ loop_ _Sample_label $sample1 stop_ _Sample_conditions_label $cond1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Bruc D4.4 VH fragment' _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 ASP CA C 52.000 0.02 1 2 . 1 ASP HA H 4.220 0.02 1 3 . 1 ASP CB C 38.700 0.02 1 4 . 1 ASP HB3 H 2.630 0.02 2 5 . 1 ASP HB2 H 2.770 0.02 2 6 . 2 VAL H H 8.110 0.02 1 7 . 2 VAL CA C 60.883 0.02 1 8 . 2 VAL HA H 4.249 0.02 1 9 . 2 VAL CB C 30.920 0.02 1 10 . 2 VAL HB H 1.956 0.02 1 11 . 2 VAL CG2 C 19.600 0.02 1 12 . 2 VAL HG2 H 0.730 0.02 1 13 . 2 VAL CG1 C 19.300 0.02 1 14 . 2 VAL HG1 H 0.814 0.02 1 15 . 3 GLN N N 125.058 0.02 1 16 . 3 GLN H H 8.515 0.02 1 17 . 3 GLN CA C 53.706 0.02 1 18 . 3 GLN HA H 4.581 0.02 1 19 . 3 GLN CB C 29.114 0.02 1 20 . 3 GLN HB3 H 1.970 0.02 2 21 . 3 GLN HB2 H 2.070 0.02 2 22 . 3 GLN CG C 31.957 0.02 1 23 . 3 GLN HG3 H 2.298 0.02 1 24 . 3 GLN HG2 H 2.298 0.02 1 25 . 3 GLN NE2 N 111.640 0.02 1 26 . 3 GLN HE21 H 6.770 0.02 1 27 . 3 GLN HE22 H 7.450 0.02 1 28 . 4 LEU N N 124.023 0.02 1 29 . 4 LEU H H 8.077 0.02 1 30 . 4 LEU CA C 52.732 0.02 1 31 . 4 LEU HA H 4.692 0.02 1 32 . 4 LEU CB C 42.030 0.02 1 33 . 4 LEU HB3 H 1.470 0.02 1 34 . 4 LEU HB2 H 1.470 0.02 1 35 . 4 LEU CG C 25.399 0.02 1 36 . 4 LEU HG H 1.382 0.02 1 37 . 4 LEU CD1 C 22.977 0.02 2 38 . 4 LEU HD1 H 0.678 0.02 2 39 . 4 LEU CD2 C 24.165 0.02 2 40 . 4 LEU HD2 H 0.574 0.02 2 41 . 5 GLN N N 121.165 0.02 1 42 . 5 GLN H H 8.269 0.02 1 43 . 5 GLN CA C 53.511 0.02 1 44 . 5 GLN HA H 4.866 0.02 1 45 . 5 GLN CB C 29.426 0.02 1 46 . 5 GLN HB3 H 2.110 0.02 1 47 . 5 GLN HB2 H 2.110 0.02 1 48 . 5 GLN CG C 31.900 0.02 1 49 . 5 GLN HG3 H 2.300 0.02 1 50 . 5 GLN HG2 H 2.300 0.02 1 51 . 5 GLN NE2 N 112.000 0.02 1 52 . 5 GLN HE21 H 6.860 0.02 1 53 . 5 GLN HE22 H 7.600 0.02 1 54 . 6 ALA N N 131.177 0.02 1 55 . 6 ALA H H 8.579 0.02 1 56 . 6 ALA CA C 49.293 0.02 1 57 . 6 ALA HA H 5.754 0.02 1 58 . 6 ALA CB C 19.286 0.02 1 59 . 6 ALA HB H 1.771 0.02 1 60 . 7 SER N N 114.274 0.02 1 61 . 7 SER H H 9.513 0.02 1 62 . 7 SER CA C 56.201 0.02 1 63 . 7 SER HA H 4.781 0.02 1 64 . 7 SER CB C 64.222 0.02 1 65 . 7 SER HB3 H 3.847 0.02 1 66 . 7 SER HB2 H 3.849 0.02 1 67 . 8 GLY N N 107.107 0.02 1 68 . 8 GLY H H 8.649 0.02 1 69 . 8 GLY CA C 43.261 0.02 1 70 . 8 GLY HA3 H 3.786 0.02 2 71 . 8 GLY HA2 H 4.581 0.02 2 72 . 9 GLY N N 107.038 0.02 1 73 . 9 GLY H H 8.119 0.02 1 74 . 9 GLY CA C 43.624 0.02 1 75 . 9 GLY HA3 H 3.539 0.02 2 76 . 9 GLY HA2 H 3.894 0.02 2 77 . 10 GLY N N 106.695 0.02 1 78 . 10 GLY H H 7.122 0.02 1 79 . 10 GLY CA C 43.356 0.02 1 80 . 10 GLY HA3 H 3.990 0.02 1 81 . 10 GLY HA2 H 4.060 0.02 1 82 . 11 LEU N N 122.631 0.02 1 83 . 11 LEU H H 8.087 0.02 1 84 . 11 LEU CA C 52.531 0.02 1 85 . 11 LEU HA H 5.252 0.02 1 86 . 11 LEU CB C 41.490 0.02 1 87 . 11 LEU HB3 H 1.455 0.02 2 88 . 11 LEU HB2 H 1.652 0.02 2 89 . 11 LEU CG C 25.690 0.02 1 90 . 11 LEU HG H 1.459 0.02 1 91 . 11 LEU CD1 C 23.184 0.02 1 92 . 11 LEU HD1 H 0.833 0.02 1 93 . 11 LEU CD2 C 23.184 0.02 1 94 . 11 LEU HD2 H 0.833 0.02 1 95 . 12 VAL N N 124.619 0.02 1 96 . 12 VAL H H 9.023 0.02 1 97 . 12 VAL CA C 58.023 0.02 1 98 . 12 VAL HA H 4.465 0.02 1 99 . 12 VAL CB C 33.622 0.02 1 100 . 12 VAL HB H 1.856 0.02 1 101 . 12 VAL CG2 C 19.384 0.02 2 102 . 12 VAL HG2 H 0.782 0.02 1 103 . 12 VAL CG1 C 19.850 0.02 2 104 . 12 VAL HG1 H 0.853 0.02 1 105 . 13 GLN N N 122.357 0.02 1 106 . 13 GLN H H 8.156 0.02 1 107 . 13 GLN CA C 52.185 0.02 1 108 . 13 GLN HA H 4.704 0.02 1 109 . 13 GLN CB C 26.198 0.02 1 110 . 13 GLN HB3 H 1.870 0.02 2 111 . 13 GLN HB2 H 2.047 0.02 2 112 . 13 GLN CG C 32.181 0.02 1 113 . 13 GLN HG3 H 2.419 0.02 1 114 . 13 GLN HG2 H 2.419 0.02 1 115 . 13 GLN NE2 N 111.900 0.02 1 116 . 13 GLN HE21 H 6.810 0.02 1 117 . 13 GLN HE22 H 7.510 0.02 1 118 . 14 PRO CA C 62.058 0.02 1 119 . 14 PRO HA H 3.871 0.02 1 120 . 14 PRO CB C 29.211 0.02 1 121 . 14 PRO HB3 H 1.886 0.02 2 122 . 14 PRO HB2 H 2.218 0.02 2 123 . 14 PRO CG C 26.300 0.02 1 124 . 14 PRO HG3 H 1.742 0.02 2 125 . 14 PRO HG2 H 2.110 0.02 2 126 . 14 PRO CD C 48.323 0.02 1 127 . 14 PRO HD3 H 3.523 0.02 1 128 . 14 PRO HD2 H 3.523 0.02 1 129 . 15 GLY N N 114.154 0.02 1 130 . 15 GLY H H 9.756 0.02 1 131 . 15 GLY CA C 43.000 0.02 1 132 . 15 GLY HA3 H 3.554 0.02 2 133 . 15 GLY HA2 H 4.388 0.02 2 134 . 16 GLY N N 109.031 0.02 1 135 . 16 GLY H H 8.429 0.02 1 136 . 16 GLY CA C 42.856 0.02 1 137 . 16 GLY HA3 H 3.708 0.02 2 138 . 16 GLY HA2 H 4.287 0.02 2 139 . 17 SER N N 109.617 0.02 1 140 . 17 SER H H 7.845 0.02 1 141 . 17 SER CA C 54.692 0.02 1 142 . 17 SER HA H 5.569 0.02 1 143 . 17 SER CB C 65.454 0.02 1 144 . 17 SER HB3 H 3.672 0.02 2 145 . 17 SER HB2 H 3.763 0.02 2 146 . 18 LEU N N 122.383 0.02 1 147 . 18 LEU H H 8.630 0.02 1 148 . 18 LEU CA C 53.161 0.02 1 149 . 18 LEU HA H 4.311 0.02 1 150 . 18 LEU CB C 45.476 0.02 1 151 . 18 LEU HB3 H 1.300 0.02 1 152 . 18 LEU HB2 H 1.300 0.02 1 153 . 18 LEU HG H 1.292 0.02 1 154 . 18 LEU CD1 C 22.816 0.02 2 155 . 18 LEU HD1 H 0.758 0.02 2 156 . 18 LEU CD2 C 24.298 0.02 2 157 . 18 LEU HD2 H 0.645 0.02 2 158 . 19 ARG N N 124.541 0.02 1 159 . 19 ARG H H 8.139 0.02 1 160 . 19 ARG CA C 52.675 0.02 1 161 . 19 ARG HA H 5.129 0.02 1 162 . 19 ARG CB C 30.869 0.02 1 163 . 19 ARG HB3 H 1.647 0.02 2 164 . 19 ARG HB2 H 1.748 0.02 2 165 . 19 ARG CG C 25.586 0.02 1 166 . 19 ARG HG3 H 1.272 0.02 2 167 . 19 ARG HG2 H 1.347 0.02 2 168 . 19 ARG CD C 41.699 0.02 1 169 . 19 ARG HD3 H 2.873 0.02 1 170 . 19 ARG HD2 H 2.873 0.02 1 171 . 19 ARG NE N 83.900 0.02 1 172 . 19 ARG HE H 6.890 0.02 1 173 . 20 VAL N N 119.828 0.02 1 174 . 20 VAL H H 8.158 0.02 1 175 . 20 VAL CA C 57.834 0.02 1 176 . 20 VAL HA H 4.882 0.02 1 177 . 20 VAL CB C 31.830 0.02 1 178 . 20 VAL HB H 2.064 0.02 1 179 . 20 VAL CG2 C 18.290 0.02 1 180 . 20 VAL HG2 H -0.090 0.02 2 181 . 20 VAL CG1 C 20.200 0.02 1 182 . 20 VAL HG1 H 0.305 0.02 2 183 . 21 SER N N 113.807 0.02 1 184 . 21 SER H H 8.817 0.02 1 185 . 21 SER CA C 55.326 0.02 1 186 . 21 SER HA H 5.831 0.02 1 187 . 21 SER CB C 65.807 0.02 1 188 . 21 SER HB3 H 3.600 0.02 2 189 . 21 SER HB2 H 3.778 0.02 2 190 . 22 CYS N N 119.645 0.02 1 191 . 22 CYS H H 9.157 0.02 1 192 . 22 CYS CA C 52.516 0.02 1 193 . 22 CYS HA H 5.384 0.02 1 194 . 22 CYS CB C 46.165 0.02 1 195 . 22 CYS HB3 H 2.936 0.02 2 196 . 22 CYS HB2 H 3.037 0.02 2 197 . 23 ALA N N 127.170 0.02 1 198 . 23 ALA H H 8.306 0.02 1 199 . 23 ALA CA C 49.504 0.02 1 200 . 23 ALA HA H 4.866 0.02 1 201 . 23 ALA CB C 20.000 0.02 1 202 . 23 ALA HB H 1.411 0.02 1 203 . 24 ALA N N 124.194 0.02 1 204 . 24 ALA H H 8.214 0.02 1 205 . 24 ALA CA C 49.274 0.02 1 206 . 24 ALA HA H 5.098 0.02 1 207 . 24 ALA CB C 21.400 0.02 1 208 . 24 ALA HB H 1.053 0.02 1 209 . 25 SER N N 114.760 0.02 1 210 . 25 SER H H 8.664 0.02 1 211 . 25 SER CA C 56.355 0.02 1 212 . 25 SER HA H 4.470 0.02 1 213 . 25 SER CB C 64.030 0.02 1 214 . 25 SER HB3 H 3.853 0.02 1 215 . 25 SER HB2 H 3.853 0.02 1 216 . 26 GLY CA C 43.820 0.02 1 217 . 26 GLY HA3 H 4.400 0.02 2 218 . 26 GLY HA2 H 3.790 0.02 2 219 . 27 PHE N N 115.860 0.02 1 220 . 27 PHE H H 7.470 0.02 1 221 . 27 PHE CA C 54.370 0.02 1 222 . 27 PHE HA H 4.830 0.02 1 223 . 27 PHE CB C 38.500 0.02 1 224 . 27 PHE HB3 H 2.940 0.02 2 225 . 27 PHE HB2 H 3.090 0.02 2 226 . 27 PHE HD1 H 6.970 0.02 1 227 . 27 PHE HE1 H 6.970 0.02 1 228 . 27 PHE HZ H 6.970 0.02 1 229 . 27 PHE HE2 H 6.970 0.02 1 230 . 27 PHE HD2 H 6.970 0.02 1 231 . 28 THR CA C 59.158 0.02 1 232 . 28 THR HA H 4.310 0.02 1 233 . 28 THR CB C 67.188 0.02 1 234 . 28 THR HB H 4.239 0.02 1 235 . 28 THR CG2 C 20.400 0.02 1 236 . 28 THR HG2 H 1.215 0.02 1 237 . 29 PHE N N 127.382 0.02 1 238 . 29 PHE H H 8.259 0.02 1 239 . 29 PHE CA C 58.612 0.02 1 240 . 29 PHE HA H 4.291 0.02 1 241 . 29 PHE CB C 37.650 0.02 1 242 . 29 PHE HB3 H 2.870 0.02 2 243 . 29 PHE HB2 H 3.040 0.02 2 244 . 29 PHE HD1 H 7.170 0.02 1 245 . 29 PHE HE1 H 7.170 0.02 1 246 . 29 PHE HZ H 7.170 0.02 1 247 . 29 PHE HE2 H 7.170 0.02 1 248 . 29 PHE HD2 H 7.170 0.02 1 249 . 30 SER N N 111.246 0.02 1 250 . 30 SER H H 8.494 0.02 1 251 . 30 SER CA C 58.339 0.02 1 252 . 30 SER HA H 4.026 0.02 1 253 . 30 SER CB C 61.379 0.02 1 254 . 30 SER HB3 H 3.894 0.02 1 255 . 30 SER HB2 H 3.894 0.02 1 256 . 31 SER N N 114.461 0.02 1 257 . 31 SER H H 7.811 0.02 1 258 . 31 SER CA C 57.315 0.02 1 259 . 31 SER HA H 4.401 0.02 1 260 . 31 SER CB C 62.327 0.02 1 261 . 31 SER HB3 H 3.662 0.02 1 262 . 31 SER HB2 H 3.662 0.02 1 263 . 32 TYR N N 117.822 0.02 1 264 . 32 TYR H H 7.525 0.02 1 265 . 32 TYR CA C 55.961 0.02 1 266 . 32 TYR HA H 4.838 0.02 1 267 . 32 TYR CB C 39.550 0.02 1 268 . 32 TYR HB3 H 2.693 0.02 2 269 . 32 TYR HB2 H 3.279 0.02 2 270 . 32 TYR HD1 H 7.320 0.02 1 271 . 32 TYR HE1 H 7.060 0.02 1 272 . 32 TYR HE2 H 7.060 0.02 1 273 . 32 TYR HD2 H 7.320 0.02 1 274 . 33 HIS N N 121.488 0.02 1 275 . 33 HIS H H 8.846 0.02 1 276 . 33 HIS CA C 56.035 0.02 1 277 . 33 HIS HA H 4.670 0.02 1 278 . 33 HIS CB C 28.985 0.02 1 279 . 33 HIS HB3 H 2.882 0.02 2 280 . 33 HIS HB2 H 3.272 0.02 2 281 . 34 MET N N 121.046 0.02 1 282 . 34 MET H H 8.027 0.02 1 283 . 34 MET CA C 50.081 0.02 1 284 . 34 MET HA H 5.665 0.02 1 285 . 34 MET CB C 32.980 0.02 1 286 . 34 MET HB3 H 1.740 0.02 2 287 . 34 MET HB2 H 1.941 0.02 2 288 . 34 MET CG C 29.468 0.02 1 289 . 34 MET HG3 H 2.430 0.02 2 290 . 34 MET HG2 H 2.486 0.02 2 291 . 34 MET CE C 13.300 0.02 1 292 . 34 MET HE H 1.770 0.02 1 293 . 35 ALA N N 121.861 0.02 1 294 . 35 ALA H H 9.157 0.02 1 295 . 35 ALA CA C 48.459 0.02 1 296 . 35 ALA HA H 5.732 0.02 1 297 . 35 ALA CB C 23.353 0.02 1 298 . 35 ALA HB H 1.464 0.02 1 299 . 36 TRP N N 115.198 0.02 1 300 . 36 TRP H H 8.752 0.02 1 301 . 36 TRP CA C 54.829 0.02 1 302 . 36 TRP HA H 5.476 0.02 1 303 . 36 TRP CB C 30.865 0.02 1 304 . 36 TRP HB3 H 2.761 0.02 2 305 . 36 TRP HB2 H 3.111 0.02 2 306 . 36 TRP HD1 H 6.910 0.02 1 307 . 36 TRP NE1 N 122.600 0.02 1 308 . 36 TRP HE1 H 7.900 0.02 1 309 . 36 TRP HZ2 H 6.920 0.02 1 310 . 36 TRP HH2 H 6.740 0.02 1 311 . 36 TRP HZ3 H 6.770 0.02 1 312 . 36 TRP HE3 H 7.640 0.02 1 313 . 37 VAL N N 117.043 0.02 1 314 . 37 VAL H H 9.517 0.02 1 315 . 37 VAL CA C 57.230 0.02 1 316 . 37 VAL HA H 5.093 0.02 1 317 . 37 VAL CB C 33.622 0.02 1 318 . 37 VAL HB H 1.934 0.02 1 319 . 37 VAL CG2 C 18.506 0.02 2 320 . 37 VAL HG2 H 0.634 0.02 2 321 . 37 VAL CG1 C 20.313 0.02 2 322 . 37 VAL HG1 H 0.852 0.02 2 323 . 38 ARG N N 118.073 0.02 1 324 . 38 ARG H H 9.413 0.02 1 325 . 38 ARG CA C 51.545 0.02 1 326 . 38 ARG HA H 5.812 0.02 1 327 . 38 ARG CB C 31.003 0.02 1 328 . 38 ARG HB3 H 0.730 0.02 2 329 . 38 ARG HB2 H 0.680 0.02 2 330 . 38 ARG CG C 22.800 0.02 1 331 . 38 ARG HG3 H 1.310 0.02 2 332 . 38 ARG HG2 H 1.391 0.02 2 333 . 38 ARG CD C 43.080 0.02 1 334 . 38 ARG HD3 H 2.541 0.02 1 335 . 38 ARG HD2 H 2.541 0.02 1 336 . 38 ARG NE N 83.900 0.02 1 337 . 38 ARG HE H 7.270 0.02 1 338 . 39 GLN N N 121.588 0.02 1 339 . 39 GLN H H 9.245 0.02 1 340 . 39 GLN CA C 53.053 0.02 1 341 . 39 GLN HA H 4.878 0.02 1 342 . 39 GLN CB C 30.451 0.02 1 343 . 39 GLN HB3 H 1.733 0.02 2 344 . 39 GLN HB2 H 2.291 0.02 2 345 . 39 GLN CG C 31.896 0.02 1 346 . 39 GLN HG3 H 2.138 0.02 2 347 . 39 GLN HG2 H 2.218 0.02 2 348 . 39 GLN NE2 N 111.300 0.02 1 349 . 39 GLN HE21 H 6.750 0.02 1 350 . 39 GLN HE22 H 7.650 0.02 1 351 . 40 ALA N N 136.341 0.02 1 352 . 40 ALA H H 9.523 0.02 1 353 . 40 ALA CA C 48.259 0.02 1 354 . 40 ALA HA H 4.842 0.02 1 355 . 40 ALA CB C 16.598 0.02 1 356 . 40 ALA HB H 1.460 0.02 1 357 . 41 PRO CA C 62.402 0.02 1 358 . 41 PRO HA H 4.315 0.02 1 359 . 41 PRO CB C 29.693 0.02 1 360 . 41 PRO HB3 H 1.909 0.02 2 361 . 41 PRO HB2 H 2.258 0.02 2 362 . 41 PRO CG C 25.954 0.02 1 363 . 41 PRO HG3 H 1.995 0.02 2 364 . 41 PRO HG2 H 2.134 0.02 2 365 . 41 PRO CD C 48.559 0.02 1 366 . 41 PRO HD3 H 3.650 0.02 2 367 . 41 PRO HD2 H 3.812 0.02 2 368 . 42 GLY N N 112.368 0.02 1 369 . 42 GLY H H 8.683 0.02 1 370 . 42 GLY CA C 44.011 0.02 1 371 . 42 GLY HA3 H 3.749 0.02 2 372 . 42 GLY HA2 H 4.125 0.02 2 373 . 43 LYS N N 119.773 0.02 1 374 . 43 LYS H H 7.927 0.02 1 375 . 43 LYS CA C 52.732 0.02 1 376 . 43 LYS HA H 4.751 0.02 1 377 . 43 LYS CB C 33.662 0.02 1 378 . 43 LYS HB3 H 1.960 0.02 2 379 . 43 LYS HB2 H 2.030 0.02 2 380 . 43 LYS CG C 23.475 0.02 1 381 . 43 LYS HG3 H 1.301 0.02 2 382 . 43 LYS HG2 H 1.422 0.02 2 383 . 43 LYS CD C 27.105 0.02 1 384 . 43 LYS HD3 H 1.636 0.02 2 385 . 43 LYS HD2 H 1.687 0.02 2 386 . 43 LYS CE C 40.951 0.02 1 387 . 43 LYS HE3 H 2.998 0.02 1 388 . 43 LYS HE2 H 2.998 0.02 1 389 . 44 GLY N N 106.277 0.02 1 390 . 44 GLY H H 8.191 0.02 1 391 . 44 GLY CA C 42.414 0.02 1 392 . 44 GLY HA3 H 3.736 0.02 2 393 . 44 GLY HA2 H 4.226 0.02 2 394 . 45 LEU N N 120.856 0.02 1 395 . 45 LEU H H 8.174 0.02 1 396 . 45 LEU CA C 54.202 0.02 1 397 . 45 LEU HA H 4.210 0.02 1 398 . 45 LEU CB C 41.150 0.02 1 399 . 45 LEU HB3 H 1.215 0.02 2 400 . 45 LEU HB2 H 1.400 0.02 2 401 . 45 LEU CG C 25.165 0.02 1 402 . 45 LEU HG H 1.262 0.02 1 403 . 45 LEU CD1 C 22.639 0.02 1 404 . 45 LEU HD1 H 0.321 0.02 1 405 . 45 LEU CD2 C 22.639 0.02 1 406 . 45 LEU HD2 H 0.321 0.02 1 407 . 46 GLU N N 125.481 0.02 1 408 . 46 GLU H H 9.377 0.02 1 409 . 46 GLU CA C 52.573 0.02 1 410 . 46 GLU HA H 4.774 0.02 1 411 . 46 GLU CB C 31.416 0.02 1 412 . 46 GLU HB3 H 1.859 0.02 2 413 . 46 GLU HB2 H 2.056 0.02 2 414 . 46 GLU CG C 34.300 0.02 1 415 . 46 GLU HG3 H 2.138 0.02 2 416 . 46 GLU HG2 H 2.242 0.02 2 417 . 47 TRP N N 127.433 0.02 1 418 . 47 TRP H H 8.965 0.02 1 419 . 47 TRP CA C 58.058 0.02 1 420 . 47 TRP HA H 4.426 0.02 1 421 . 47 TRP CB C 26.109 0.02 1 422 . 47 TRP HB3 H 3.214 0.02 1 423 . 47 TRP HB2 H 3.214 0.02 1 424 . 47 TRP HD1 H 6.840 0.02 1 425 . 47 TRP NE1 N 132.600 0.02 1 426 . 47 TRP HE1 H 10.410 0.02 1 427 . 47 TRP HZ2 H 7.060 0.02 1 428 . 47 TRP HH2 H 6.830 0.02 1 429 . 47 TRP HZ3 H 7.290 0.02 1 430 . 47 TRP HE3 H 7.480 0.02 1 431 . 48 VAL N N 122.759 0.02 1 432 . 48 VAL H H 7.913 0.02 1 433 . 48 VAL CA C 61.379 0.02 1 434 . 48 VAL HA H 3.901 0.02 1 435 . 48 VAL CB C 31.968 0.02 1 436 . 48 VAL HB H 1.964 0.02 1 437 . 48 VAL CG2 C 18.957 0.02 2 438 . 48 VAL HG2 H 0.865 0.02 2 439 . 48 VAL CG1 C 21.100 0.02 1 440 . 48 VAL HG1 H 0.984 0.02 2 441 . 49 SER N N 108.747 0.02 1 442 . 49 SER H H 7.141 0.02 1 443 . 49 SER CA C 55.471 0.02 1 444 . 49 SER HA H 4.920 0.02 1 445 . 49 SER CB C 64.031 0.02 1 446 . 49 SER HB3 H 3.539 0.02 2 447 . 49 SER HB2 H 3.816 0.02 2 448 . 49 SER HG H 6.950 0.02 1 449 . 50 THR N N 120.315 0.02 1 450 . 50 THR H H 8.835 0.02 1 451 . 50 THR CA C 59.655 0.02 1 452 . 50 THR HA H 5.561 0.02 1 453 . 50 THR CB C 71.183 0.02 1 454 . 50 THR HB H 4.118 0.02 1 455 . 50 THR CG2 C 21.766 0.02 1 456 . 50 THR HG2 H 1.179 0.02 1 457 . 51 ILE N N 122.875 0.02 1 458 . 51 ILE H H 9.381 0.02 1 459 . 51 ILE CA C 57.078 0.02 1 460 . 51 ILE HA H 5.245 0.02 1 461 . 51 ILE CB C 40.376 0.02 1 462 . 51 ILE HB H 1.632 0.02 1 463 . 51 ILE CG1 C 26.920 0.02 2 464 . 51 ILE HG13 H 1.080 0.02 4 465 . 51 ILE HG12 H 1.645 0.02 4 466 . 51 ILE CD1 C 12.883 0.02 1 467 . 51 ILE HD1 H 0.823 0.02 1 468 . 51 ILE CG2 C 14.016 0.02 2 469 . 51 ILE HG2 H 0.961 0.02 1 470 . 52 ASN N N 127.299 0.02 1 471 . 52 ASN H H 8.491 0.02 1 472 . 52 ASN CA C 49.130 0.02 1 473 . 52 ASN HA H 4.649 0.02 1 474 . 52 ASN CB C 36.639 0.02 1 475 . 52 ASN HB3 H 2.709 0.02 2 476 . 52 ASN HB2 H 3.106 0.02 2 477 . 52 ASN ND2 N 111.380 0.02 1 478 . 52 ASN HD21 H 6.910 0.02 1 479 . 52 ASN HD22 H 7.870 0.02 1 480 . 53 PRO CA C 62.100 0.02 1 481 . 53 PRO HA H 4.163 0.02 1 482 . 53 PRO CB C 30.201 0.02 1 483 . 53 PRO HB3 H 1.890 0.02 1 484 . 53 PRO HB2 H 1.890 0.02 1 485 . 53 PRO CG C 25.144 0.02 1 486 . 53 PRO HG3 H 1.447 0.02 2 487 . 53 PRO HG2 H 1.796 0.02 2 488 . 53 PRO CD C 47.420 0.02 1 489 . 53 PRO HD3 H 2.863 0.02 2 490 . 53 PRO HD2 H 3.121 0.02 2 491 . 54 GLY N N 106.462 0.02 1 492 . 54 GLY H H 8.380 0.02 1 493 . 54 GLY CA C 45.181 0.02 1 494 . 54 GLY HA3 H 3.899 0.02 1 495 . 54 GLY HA2 H 3.899 0.02 1 496 . 55 ASP N N 120.194 0.02 1 497 . 55 ASP H H 7.813 0.02 1 498 . 55 ASP CA C 51.659 0.02 1 499 . 55 ASP HA H 4.689 0.02 1 500 . 55 ASP CB C 39.168 0.02 1 501 . 55 ASP HB3 H 2.651 0.02 2 502 . 55 ASP HB2 H 2.983 0.02 2 503 . 56 GLY N N 108.372 0.02 1 504 . 56 GLY H H 8.031 0.02 1 505 . 56 GLY CA C 44.374 0.02 1 506 . 56 GLY HA3 H 3.863 0.02 2 507 . 56 GLY HA2 H 4.025 0.02 2 508 . 57 SER N N 116.565 0.02 1 509 . 57 SER H H 8.389 0.02 1 510 . 57 SER CA C 58.238 0.02 1 511 . 57 SER HA H 4.334 0.02 1 512 . 57 SER CB C 62.054 0.02 1 513 . 57 SER HB3 H 3.894 0.02 1 514 . 57 SER HB2 H 3.894 0.02 1 515 . 58 THR N N 109.746 0.02 1 516 . 58 THR H H 7.786 0.02 1 517 . 58 THR CA C 57.344 0.02 1 518 . 58 THR HA H 5.152 0.02 1 519 . 58 THR CB C 70.945 0.02 1 520 . 58 THR HB H 3.871 0.02 1 521 . 58 THR CG2 C 21.346 0.02 1 522 . 58 THR HG2 H 1.261 0.02 1 523 . 59 TYR N N 118.669 0.02 1 524 . 59 TYR H H 8.265 0.02 1 525 . 59 TYR CA C 55.182 0.02 1 526 . 59 TYR HA H 4.874 0.02 1 527 . 59 TYR CB C 40.000 0.02 1 528 . 59 TYR HB3 H 2.836 0.02 2 529 . 59 TYR HB2 H 3.392 0.02 2 530 . 59 TYR HD1 H 7.090 0.02 1 531 . 59 TYR HE1 H 6.810 0.02 1 532 . 59 TYR HE2 H 6.810 0.02 1 533 . 59 TYR HD2 H 7.090 0.02 1 534 . 60 TYR N N 118.976 0.02 1 535 . 60 TYR H H 8.903 0.02 1 536 . 60 TYR CA C 56.000 0.02 1 537 . 60 TYR HA H 4.758 0.02 1 538 . 60 TYR CB C 41.548 0.02 1 539 . 60 TYR HB3 H 2.488 0.02 2 540 . 60 TYR HB2 H 2.944 0.02 2 541 . 60 TYR HD1 H 7.030 0.02 1 542 . 60 TYR HE1 H 6.780 0.02 1 543 . 60 TYR HE2 H 6.780 0.02 1 544 . 60 TYR HD2 H 7.030 0.02 1 545 . 61 ALA N N 125.450 0.02 1 546 . 61 ALA H H 7.623 0.02 1 547 . 61 ALA CA C 50.455 0.02 1 548 . 61 ALA HA H 4.411 0.02 1 549 . 61 ALA CB C 17.400 0.02 1 550 . 61 ALA HB H 1.408 0.02 1 551 . 62 ASP N N 122.695 0.02 1 552 . 62 ASP H H 9.015 0.02 1 553 . 62 ASP CA C 56.390 0.02 1 554 . 62 ASP HA H 4.295 0.02 1 555 . 62 ASP CB C 38.778 0.02 1 556 . 62 ASP HB3 H 2.713 0.02 1 557 . 62 ASP HB2 H 2.713 0.02 1 558 . 63 SER N N 110.206 0.02 1 559 . 63 SER H H 8.165 0.02 1 560 . 63 SER CA C 58.238 0.02 1 561 . 63 SER HA H 4.164 0.02 1 562 . 63 SER CB C 61.081 0.02 1 563 . 63 SER HB3 H 3.822 0.02 2 564 . 63 SER HB2 H 3.873 0.02 2 565 . 64 VAL N N 111.568 0.02 1 566 . 64 VAL H H 7.266 0.02 1 567 . 64 VAL CA C 58.497 0.02 1 568 . 64 VAL HA H 4.079 0.02 1 569 . 64 VAL CB C 29.934 0.02 1 570 . 64 VAL HB H 1.053 0.02 1 571 . 64 VAL CG2 C 18.800 0.02 1 572 . 64 VAL HG2 H 0.190 0.02 2 573 . 64 VAL CG1 C 17.649 0.02 2 574 . 64 VAL HG1 H 0.853 0.02 2 575 . 65 LYS N N 125.340 0.02 1 576 . 65 LYS H H 7.285 0.02 1 577 . 65 LYS CA C 56.681 0.02 1 578 . 65 LYS HA H 3.623 0.02 1 579 . 65 LYS CB C 30.612 0.02 1 580 . 65 LYS HB3 H 1.809 0.02 1 581 . 65 LYS HB2 H 1.809 0.02 1 582 . 65 LYS CG C 23.180 0.02 1 583 . 65 LYS HG3 H 1.422 0.02 1 584 . 65 LYS HG2 H 1.422 0.02 1 585 . 65 LYS CD C 27.821 0.02 1 586 . 65 LYS HD3 H 1.806 0.02 1 587 . 65 LYS HD2 H 1.806 0.02 1 588 . 65 LYS CE C 40.414 0.02 1 589 . 65 LYS HE3 H 3.084 0.02 1 590 . 65 LYS HE2 H 3.084 0.02 1 591 . 66 GLY N N 115.908 0.02 1 592 . 66 GLY H H 9.096 0.02 1 593 . 66 GLY CA C 43.574 0.02 1 594 . 66 GLY HA3 H 3.531 0.02 2 595 . 66 GLY HA2 H 4.264 0.02 2 596 . 67 ARG N N 116.722 0.02 1 597 . 67 ARG H H 7.697 0.02 1 598 . 67 ARG CA C 55.442 0.02 1 599 . 67 ARG HA H 4.582 0.02 1 600 . 67 ARG CB C 28.917 0.02 1 601 . 67 ARG HB3 H 1.625 0.02 2 602 . 67 ARG HB2 H 2.176 0.02 2 603 . 67 ARG CG C 26.677 0.02 1 604 . 67 ARG HG3 H 1.336 0.02 2 605 . 67 ARG HG2 H 1.440 0.02 2 606 . 67 ARG CD C 41.142 0.02 1 607 . 67 ARG HD3 H 3.303 0.02 1 608 . 67 ARG HD2 H 3.303 0.02 1 609 . 67 ARG NE N 81.300 0.02 1 610 . 67 ARG HE H 6.740 0.02 1 611 . 68 PHE N N 119.585 0.02 1 612 . 68 PHE H H 7.380 0.02 1 613 . 68 PHE CA C 50.917 0.02 1 614 . 68 PHE HA H 5.994 0.02 1 615 . 68 PHE CB C 38.001 0.02 1 616 . 68 PHE HB3 H 2.916 0.02 1 617 . 68 PHE HB2 H 2.916 0.02 1 618 . 68 PHE HD1 H 6.980 0.02 1 619 . 68 PHE HE1 H 6.980 0.02 1 620 . 68 PHE HZ H 6.980 0.02 1 621 . 68 PHE HE2 H 6.980 0.02 1 622 . 68 PHE HD2 H 6.980 0.02 1 623 . 69 THR N N 112.485 0.02 1 624 . 69 THR H H 8.870 0.02 1 625 . 69 THR CA C 59.548 0.02 1 626 . 69 THR HA H 5.183 0.02 1 627 . 69 THR CB C 70.287 0.02 1 628 . 69 THR HB H 3.816 0.02 1 629 . 69 THR CG2 C 20.071 0.02 1 630 . 69 THR HG2 H 1.178 0.02 1 631 . 70 ILE N N 132.515 0.02 1 632 . 70 ILE H H 9.251 0.02 1 633 . 70 ILE CA C 57.458 0.02 1 634 . 70 ILE HA H 5.345 0.02 1 635 . 70 ILE CB C 38.998 0.02 1 636 . 70 ILE HB H 1.987 0.02 1 637 . 70 ILE CG1 C 27.095 0.02 2 638 . 70 ILE HG13 H 1.244 0.02 9 639 . 70 ILE HG12 H 2.211 0.02 9 640 . 70 ILE CD1 C 13.290 0.02 1 641 . 70 ILE HD1 H 1.078 0.02 1 642 . 70 ILE CG2 C 14.800 0.02 1 643 . 70 ILE HG2 H 1.030 0.02 1 644 . 71 SER N N 117.383 0.02 1 645 . 71 SER H H 8.503 0.02 1 646 . 71 SER CA C 56.307 0.02 1 647 . 71 SER HA H 4.643 0.02 1 648 . 71 SER CB C 63.771 0.02 1 649 . 71 SER HB3 H 3.925 0.02 1 650 . 71 SER HB2 H 3.925 0.02 1 651 . 72 ARG N N 117.504 0.02 1 652 . 72 ARG H H 9.063 0.02 1 653 . 72 ARG CA C 52.700 0.02 1 654 . 72 ARG HA H 5.410 0.02 1 655 . 72 ARG CB C 33.500 0.02 1 656 . 72 ARG HB3 H 1.770 0.02 2 657 . 72 ARG HB2 H 1.980 0.02 2 658 . 72 ARG CG C 24.491 0.02 1 659 . 72 ARG HG3 H 1.620 0.02 2 660 . 72 ARG HG2 H 1.672 0.02 2 661 . 72 ARG CD C 42.250 0.02 1 662 . 72 ARG HD3 H 3.010 0.02 2 663 . 72 ARG HD2 H 3.260 0.02 2 664 . 72 ARG HE H 7.260 0.02 1 665 . 73 ASP N N 122.322 0.02 1 666 . 73 ASP H H 8.942 0.02 1 667 . 73 ASP CA C 50.887 0.02 1 668 . 73 ASP HA H 5.013 0.02 1 669 . 73 ASP CB C 40.789 0.02 1 670 . 73 ASP HB3 H 2.672 0.02 2 671 . 73 ASP HB2 H 3.072 0.02 2 672 . 74 ASN CA C 53.875 0.02 1 673 . 74 ASN HA H 4.724 0.02 1 674 . 74 ASN CB C 36.308 0.02 1 675 . 74 ASN HB3 H 2.915 0.02 2 676 . 74 ASN HB2 H 2.998 0.02 2 677 . 74 ASN ND2 N 111.300 0.02 1 678 . 74 ASN HD21 H 7.020 0.02 1 679 . 74 ASN HD22 H 7.670 0.02 1 680 . 75 ALA N N 122.228 0.02 1 681 . 75 ALA H H 8.451 0.02 1 682 . 75 ALA CA C 52.920 0.02 1 683 . 75 ALA HA H 4.320 0.02 1 684 . 75 ALA CB C 17.160 0.02 1 685 . 75 ALA HB H 1.551 0.02 1 686 . 76 LYS N N 114.299 0.02 1 687 . 76 LYS H H 7.453 0.02 1 688 . 76 LYS CA C 53.395 0.02 1 689 . 76 LYS HA H 4.360 0.02 1 690 . 76 LYS CB C 31.350 0.02 1 691 . 76 LYS HB3 H 1.453 0.02 2 692 . 76 LYS HB2 H 2.003 0.02 2 693 . 76 LYS CG C 23.700 0.02 1 694 . 76 LYS HG3 H 1.350 0.02 2 695 . 76 LYS HG2 H 1.470 0.02 2 696 . 76 LYS CD C 27.300 0.02 1 697 . 76 LYS HD3 H 1.660 0.02 1 698 . 76 LYS HD2 H 1.660 0.02 1 699 . 76 LYS CE C 40.469 0.02 1 700 . 76 LYS HE3 H 2.995 0.02 1 701 . 76 LYS HE2 H 2.995 0.02 1 702 . 77 ASN H H 7.980 0.02 1 703 . 77 ASN CA C 52.237 0.02 1 704 . 77 ASN HA H 3.772 0.02 1 705 . 77 ASN CB C 36.020 0.02 1 706 . 77 ASN HB3 H 2.655 0.02 2 707 . 77 ASN HB2 H 2.847 0.02 2 708 . 77 ASN ND2 N 112.400 0.02 1 709 . 77 ASN HD21 H 6.880 0.02 1 710 . 77 ASN HD22 H 7.250 0.02 1 711 . 78 THR N N 109.148 0.02 1 712 . 78 THR H H 7.483 0.02 1 713 . 78 THR CA C 59.391 0.02 1 714 . 78 THR HA H 5.087 0.02 1 715 . 78 THR CB C 70.900 0.02 1 716 . 78 THR HB H 3.480 0.02 1 717 . 78 THR CG2 C 19.860 0.02 1 718 . 78 THR HG2 H 0.658 0.02 1 719 . 78 THR HG1 H 6.680 0.02 1 720 . 79 LEU N N 127.445 0.02 1 721 . 79 LEU H H 8.482 0.02 1 722 . 79 LEU CA C 51.147 0.02 1 723 . 79 LEU HA H 4.959 0.02 1 724 . 79 LEU CB C 45.225 0.02 1 725 . 79 LEU HB3 H 1.094 0.02 2 726 . 79 LEU HB2 H 1.800 0.02 2 727 . 79 LEU CG C 26.150 0.02 1 728 . 79 LEU HG H 1.750 0.02 1 729 . 79 LEU CD1 C 23.173 0.02 2 730 . 79 LEU HD1 H 0.920 0.02 2 731 . 79 LEU CD2 C 24.673 0.02 2 732 . 79 LEU HD2 H 0.403 0.02 2 733 . 80 TYR N N 121.380 0.02 1 734 . 80 TYR H H 9.224 0.02 1 735 . 80 TYR CA C 55.516 0.02 1 736 . 80 TYR HA H 5.671 0.02 1 737 . 80 TYR CB C 40.858 0.02 1 738 . 80 TYR HB3 H 2.761 0.02 2 739 . 80 TYR HB2 H 2.990 0.02 2 740 . 80 TYR HD1 H 6.930 0.02 1 741 . 80 TYR HE1 H 6.780 0.02 1 742 . 80 TYR HE2 H 6.780 0.02 1 743 . 80 TYR HD2 H 6.930 0.02 1 744 . 81 LEU N N 122.854 0.02 1 745 . 81 LEU H H 8.516 0.02 1 746 . 81 LEU CA C 52.588 0.02 1 747 . 81 LEU HA H 4.603 0.02 1 748 . 81 LEU CB C 39.900 0.02 1 749 . 81 LEU HB3 H -0.870 0.02 2 750 . 81 LEU HB2 H 0.679 0.02 2 751 . 81 LEU CG C 24.431 0.02 1 752 . 81 LEU HG H 0.472 0.02 1 753 . 81 LEU CD1 C 20.500 0.02 1 754 . 81 LEU HD1 H 0.667 0.02 2 755 . 81 LEU CD2 C 23.704 0.02 2 756 . 81 LEU HD2 H 0.136 0.02 2 757 . 82 GLN N N 127.742 0.02 1 758 . 82 GLN H H 8.872 0.02 1 759 . 82 GLN CA C 52.913 0.02 1 760 . 82 GLN HA H 4.193 0.02 1 761 . 82 GLN CB C 27.700 0.02 1 762 . 82 GLN HB3 H 1.910 0.02 2 763 . 82 GLN HB2 H 1.978 0.02 2 764 . 82 GLN CG C 31.939 0.02 1 765 . 82 GLN HG3 H 1.870 0.02 2 766 . 82 GLN HG2 H 2.338 0.02 2 767 . 82 GLN NE2 N 112.970 0.02 1 768 . 82 GLN HE21 H 6.870 0.02 1 769 . 82 GLN HE22 H 6.940 0.02 1 770 . 83 MET N N 127.511 0.02 1 771 . 83 MET H H 8.842 0.02 1 772 . 83 MET CA C 53.197 0.02 1 773 . 83 MET HA H 3.978 0.02 1 774 . 83 MET CB C 32.864 0.02 1 775 . 83 MET HB3 H 0.994 0.02 2 776 . 83 MET HB2 H 1.780 0.02 2 777 . 83 MET CG C 29.032 0.02 1 778 . 83 MET HG3 H -0.030 0.02 2 779 . 83 MET HG2 H 1.343 0.02 2 780 . 83 MET CE C 16.500 0.02 1 781 . 83 MET HE H 0.950 0.02 1 782 . 84 ASN N N 119.764 0.02 1 783 . 84 ASN H H 7.745 0.02 1 784 . 84 ASN CA C 49.360 0.02 1 785 . 84 ASN HA H 5.120 0.02 1 786 . 84 ASN CB C 39.221 0.02 1 787 . 84 ASN HB3 H 2.767 0.02 2 788 . 84 ASN HB2 H 3.089 0.02 2 789 . 84 ASN ND2 N 113.060 0.02 1 790 . 84 ASN HD21 H 6.750 0.02 1 791 . 84 ASN HD22 H 7.340 0.02 1 792 . 85 SER N N 111.034 0.02 1 793 . 85 SER H H 8.500 0.02 1 794 . 85 SER CA C 56.000 0.02 1 795 . 85 SER HA H 3.640 0.02 1 796 . 85 SER CB C 60.200 0.02 1 797 . 85 SER HB3 H 4.040 0.02 2 798 . 85 SER HB2 H 3.700 0.02 2 799 . 86 LEU N N 119.141 0.02 1 800 . 86 LEU H H 8.158 0.02 1 801 . 86 LEU CA C 55.154 0.02 1 802 . 86 LEU HA H 3.910 0.02 1 803 . 86 LEU CB C 41.172 0.02 1 804 . 86 LEU HB3 H 1.256 0.02 2 805 . 86 LEU HB2 H 1.424 0.02 2 806 . 86 LEU CG C 26.584 0.02 1 807 . 86 LEU HG H 1.276 0.02 1 808 . 86 LEU CD1 C 22.977 0.02 2 809 . 86 LEU HD1 H 0.908 0.02 2 810 . 86 LEU CD2 C 25.056 0.02 2 811 . 86 LEU HD2 H 0.509 0.02 2 812 . 87 LYS N N 120.853 0.02 1 813 . 87 LYS H H 9.514 0.02 1 814 . 87 LYS CA C 52.230 0.02 1 815 . 87 LYS HA H 4.789 0.02 1 816 . 87 LYS CB C 34.793 0.02 1 817 . 87 LYS HB3 H 1.639 0.02 2 818 . 87 LYS HB2 H 2.149 0.02 2 819 . 87 LYS CG C 22.974 0.02 1 820 . 87 LYS HG3 H 1.504 0.02 1 821 . 87 LYS HG2 H 1.504 0.02 1 822 . 87 LYS CD C 27.821 0.02 1 823 . 87 LYS HD3 H 1.620 0.02 1 824 . 87 LYS HD2 H 1.620 0.02 1 825 . 87 LYS CE C 40.416 0.02 1 826 . 87 LYS HE3 H 2.880 0.02 1 827 . 87 LYS HE2 H 2.880 0.02 1 828 . 88 SER N N 118.453 0.02 1 829 . 88 SER H H 9.127 0.02 1 830 . 88 SER CA C 60.944 0.02 1 831 . 88 SER HA H 4.133 0.02 1 832 . 88 SER CB C 61.155 0.02 1 833 . 88 SER HB3 H 3.940 0.02 1 834 . 88 SER HB2 H 3.940 0.02 1 835 . 89 GLU N N 118.101 0.02 1 836 . 89 GLU H H 9.184 0.02 1 837 . 89 GLU CA C 56.973 0.02 1 838 . 89 GLU HA H 4.295 0.02 1 839 . 89 GLU CB C 26.885 0.02 1 840 . 89 GLU HB3 H 2.007 0.02 2 841 . 89 GLU HB2 H 2.109 0.02 2 842 . 89 GLU CG C 34.900 0.02 1 843 . 89 GLU HG3 H 2.240 0.02 2 844 . 89 GLU HG2 H 2.290 0.02 2 845 . 90 ASP N N 117.533 0.02 1 846 . 90 ASP H H 8.431 0.02 1 847 . 90 ASP CA C 53.280 0.02 1 848 . 90 ASP HA H 4.758 0.02 1 849 . 90 ASP CB C 40.623 0.02 1 850 . 90 ASP HB3 H 2.828 0.02 2 851 . 90 ASP HB2 H 3.060 0.02 2 852 . 91 THR N N 120.094 0.02 1 853 . 91 THR H H 7.794 0.02 1 854 . 91 THR CA C 62.811 0.02 1 855 . 91 THR HA H 4.463 0.02 1 856 . 91 THR CB C 68.098 0.02 1 857 . 91 THR HB H 4.388 0.02 1 858 . 91 THR CG2 C 20.367 0.02 1 859 . 91 THR HG2 H 1.506 0.02 1 860 . 91 THR HG1 H 5.828 0.02 1 861 . 92 ALA N N 127.832 0.02 1 862 . 92 ALA H H 9.084 0.02 1 863 . 92 ALA CA C 50.890 0.02 1 864 . 92 ALA HA H 4.519 0.02 1 865 . 92 ALA CB C 19.800 0.02 1 866 . 92 ALA HB H 1.122 0.02 1 867 . 93 VAL N N 118.437 0.02 1 868 . 93 VAL H H 7.764 0.02 1 869 . 93 VAL CA C 60.832 0.02 1 870 . 93 VAL HA H 4.403 0.02 1 871 . 93 VAL CB C 30.137 0.02 1 872 . 93 VAL HB H 1.979 0.02 1 873 . 93 VAL CG2 C 19.829 0.02 2 874 . 93 VAL HG2 H 0.377 0.02 2 875 . 93 VAL CG1 C 20.303 0.02 2 876 . 93 VAL HG1 H 0.939 0.02 2 877 . 94 TYR N N 127.120 0.02 1 878 . 94 TYR H H 9.136 0.02 1 879 . 94 TYR CA C 56.744 0.02 1 880 . 94 TYR HA H 4.912 0.02 1 881 . 94 TYR CB C 38.446 0.02 1 882 . 94 TYR HB3 H 2.880 0.02 2 883 . 94 TYR HB2 H 2.920 0.02 2 884 . 94 TYR HD1 H 6.940 0.02 1 885 . 94 TYR HE1 H 6.740 0.02 1 886 . 94 TYR HH H 10.250 0.02 1 887 . 94 TYR HE2 H 6.740 0.02 1 888 . 94 TYR HD2 H 6.940 0.02 1 889 . 95 TYR N N 118.055 0.02 1 890 . 95 TYR H H 9.396 0.02 1 891 . 95 TYR CA C 54.487 0.02 1 892 . 95 TYR HA H 4.922 0.02 1 893 . 95 TYR CB C 39.756 0.02 1 894 . 95 TYR HB3 H 2.490 0.02 2 895 . 95 TYR HB2 H 3.144 0.02 2 896 . 95 TYR HD1 H 6.890 0.02 1 897 . 95 TYR HE1 H 6.780 0.02 1 898 . 95 TYR HE2 H 6.780 0.02 1 899 . 95 TYR HD2 H 6.890 0.02 1 900 . 96 CYS N N 118.573 0.02 1 901 . 96 CYS H H 8.881 0.02 1 902 . 96 CYS CA C 51.706 0.02 1 903 . 96 CYS HA H 4.951 0.02 1 904 . 96 CYS CB C 43.064 0.02 1 905 . 96 CYS HB3 H 1.817 0.02 2 906 . 96 CYS HB2 H 2.381 0.02 2 907 . 97 ALA N N 119.606 0.02 1 908 . 97 ALA H H 8.581 0.02 1 909 . 97 ALA CA C 49.471 0.02 1 910 . 97 ALA HA H 4.833 0.02 1 911 . 97 ALA CB C 22.150 0.02 1 912 . 97 ALA HB H 1.131 0.02 1 913 . 98 LYS N N 120.570 0.02 1 914 . 98 LYS H H 8.123 0.02 1 915 . 98 LYS CA C 53.453 0.02 1 916 . 98 LYS HA H 5.098 0.02 1 917 . 98 LYS CB C 33.595 0.02 1 918 . 98 LYS HB3 H 1.383 0.02 2 919 . 98 LYS HB2 H 1.477 0.02 2 920 . 98 LYS CG C 22.493 0.02 1 921 . 98 LYS HG3 H 1.016 0.02 1 922 . 98 LYS HG2 H 1.016 0.02 1 923 . 98 LYS CD C 27.821 0.02 1 924 . 98 LYS HD3 H 0.480 0.02 2 925 . 98 LYS HD2 H 0.680 0.02 2 926 . 98 LYS CE C 39.196 0.02 1 927 . 98 LYS HE3 H 1.700 0.02 2 928 . 98 LYS HE2 H 1.920 0.02 2 929 . 99 TYR N N 125.351 0.02 1 930 . 99 TYR H H 8.491 0.02 1 931 . 99 TYR CA C 55.499 0.02 1 932 . 99 TYR HA H 4.967 0.02 1 933 . 99 TYR CB C 39.043 0.02 1 934 . 99 TYR HB3 H 2.690 0.02 2 935 . 99 TYR HB2 H 2.720 0.02 2 936 . 99 TYR HD1 H 6.680 0.02 1 937 . 99 TYR HE1 H 6.600 0.02 1 938 . 99 TYR HE2 H 6.600 0.02 1 939 . 99 TYR HD2 H 6.680 0.02 1 940 . 100 SER N N 117.755 0.02 1 941 . 100 SER H H 8.521 0.02 1 942 . 100 SER CA C 55.644 0.02 1 943 . 100 SER HA H 4.519 0.02 1 944 . 100 SER CB C 62.054 0.02 1 945 . 100 SER HB3 H 3.703 0.02 1 946 . 100 SER HB2 H 3.703 0.02 1 947 . 101 GLY CA C 44.590 0.02 1 948 . 101 GLY HA3 H 3.590 0.02 2 949 . 101 GLY HA2 H 3.830 0.02 2 950 . 102 GLY N N 107.310 0.02 1 951 . 102 GLY H H 8.010 0.02 1 952 . 102 GLY CA C 43.116 0.02 1 953 . 102 GLY HA3 H 3.546 0.02 2 954 . 102 GLY HA2 H 3.871 0.02 2 955 . 103 ALA N N 123.552 0.02 1 956 . 103 ALA H H 7.646 0.02 1 957 . 103 ALA CA C 49.158 0.02 1 958 . 103 ALA HA H 4.434 0.02 1 959 . 103 ALA CB C 18.953 0.02 1 960 . 103 ALA HB H 1.292 0.02 1 961 . 104 LEU N N 122.459 0.02 1 962 . 104 LEU H H 8.136 0.02 1 963 . 104 LEU CA C 53.165 0.02 1 964 . 104 LEU HA H 3.940 0.02 1 965 . 104 LEU CB C 40.712 0.02 1 966 . 104 LEU HB3 H 1.217 0.02 2 967 . 104 LEU HB2 H 1.331 0.02 2 968 . 104 LEU CG C 25.129 0.02 1 969 . 104 LEU HG H 1.312 0.02 1 970 . 104 LEU CD1 C 23.315 0.02 2 971 . 104 LEU HD1 H 0.525 0.02 2 972 . 104 LEU CD2 C 22.788 0.02 2 973 . 104 LEU HD2 H 0.403 0.02 2 974 . 105 ASP N N 124.289 0.02 1 975 . 105 ASP H H 8.482 0.02 1 976 . 105 ASP CA C 52.214 0.02 1 977 . 105 ASP HA H 4.658 0.02 1 978 . 105 ASP CB C 41.241 0.02 1 979 . 105 ASP HB3 H 2.404 0.02 1 980 . 105 ASP HB2 H 2.404 0.02 1 981 . 106 ALA N N 120.642 0.02 1 982 . 106 ALA H H 7.753 0.02 1 983 . 106 ALA CA C 50.340 0.02 1 984 . 106 ALA HA H 4.142 0.02 1 985 . 106 ALA CB C 18.071 0.02 1 986 . 106 ALA HB H 0.968 0.02 1 987 . 107 TRP N N 120.143 0.02 1 988 . 107 TRP H H 7.940 0.02 1 989 . 107 TRP CA C 54.779 0.02 1 990 . 107 TRP HA H 5.036 0.02 1 991 . 107 TRP CB C 28.646 0.02 1 992 . 107 TRP HB3 H 3.041 0.02 2 993 . 107 TRP HB2 H 3.116 0.02 2 994 . 107 TRP HD1 H 6.910 0.02 1 995 . 107 TRP NE1 N 128.200 0.02 1 996 . 107 TRP HE1 H 9.680 0.02 1 997 . 107 TRP HZ2 H 7.160 0.02 1 998 . 107 TRP HH2 H 7.240 0.02 1 999 . 107 TRP HZ3 H 7.170 0.02 1 1000 . 107 TRP HE3 H 7.040 0.02 1 1001 . 108 GLY N N 108.544 0.02 1 1002 . 108 GLY H H 7.929 0.02 1 1003 . 108 GLY CA C 43.800 0.02 1 1004 . 108 GLY HA3 H 4.170 0.02 2 1005 . 108 GLY HA2 H 4.250 0.02 2 1006 . 109 GLN N N 120.094 0.02 1 1007 . 109 GLN H H 8.139 0.02 1 1008 . 109 GLN CA C 54.289 0.02 1 1009 . 109 GLN HA H 4.689 0.02 1 1010 . 109 GLN CB C 28.849 0.02 1 1011 . 109 GLN HB3 H 2.228 0.02 2 1012 . 109 GLN HB2 H 2.307 0.02 2 1013 . 109 GLN CG C 32.622 0.02 1 1014 . 109 GLN HG3 H 2.602 0.02 1 1015 . 109 GLN HG2 H 2.602 0.02 1 1016 . 109 GLN NE2 N 112.100 0.02 1 1017 . 109 GLN HE21 H 6.930 0.02 1 1018 . 109 GLN HE22 H 7.680 0.02 1 1019 . 110 GLY N N 114.556 0.02 1 1020 . 110 GLY H H 8.917 0.02 1 1021 . 110 GLY CA C 43.581 0.02 1 1022 . 110 GLY HA3 H 2.651 0.02 2 1023 . 110 GLY HA2 H 4.496 0.02 2 1024 . 111 THR N N 114.344 0.02 1 1025 . 111 THR H H 8.790 0.02 1 1026 . 111 THR CA C 57.774 0.02 1 1027 . 111 THR HA H 4.866 0.02 1 1028 . 111 THR CB C 69.253 0.02 1 1029 . 111 THR HB H 3.732 0.02 1 1030 . 111 THR CG2 C 17.000 0.02 1 1031 . 111 THR HG2 H 1.065 0.02 1 1032 . 112 GLN N N 131.022 0.02 1 1033 . 112 GLN H H 8.713 0.02 1 1034 . 112 GLN CA C 54.829 0.02 1 1035 . 112 GLN HA H 4.457 0.02 1 1036 . 112 GLN CB C 27.557 0.02 1 1037 . 112 GLN HB3 H 2.055 0.02 1 1038 . 112 GLN HB2 H 2.055 0.02 1 1039 . 112 GLN CG C 31.820 0.02 1 1040 . 112 GLN HG3 H 2.012 0.02 2 1041 . 112 GLN HG2 H 2.259 0.02 2 1042 . 112 GLN NE2 N 111.700 0.02 1 1043 . 112 GLN HE21 H 6.630 0.02 1 1044 . 112 GLN HE22 H 6.970 0.02 1 1045 . 113 VAL N N 129.452 0.02 1 1046 . 113 VAL H H 8.968 0.02 1 1047 . 113 VAL CA C 60.435 0.02 1 1048 . 113 VAL HA H 4.372 0.02 1 1049 . 113 VAL CB C 31.899 0.02 1 1050 . 113 VAL HB H 2.365 0.02 1 1051 . 113 VAL CG2 C 20.350 0.02 1 1052 . 113 VAL HG2 H 0.511 0.02 2 1053 . 113 VAL CG1 C 17.960 0.02 2 1054 . 113 VAL HG1 H 0.608 0.02 2 1055 . 114 THR N N 124.523 0.02 1 1056 . 114 THR H H 8.426 0.02 1 1057 . 114 THR CA C 60.054 0.02 1 1058 . 114 THR HA H 4.581 0.02 1 1059 . 114 THR CB C 68.648 0.02 1 1060 . 114 THR HB H 3.878 0.02 1 1061 . 114 THR CG2 C 20.555 0.02 1 1062 . 114 THR HG2 H 1.114 0.02 1 1063 . 115 VAL N N 128.428 0.02 1 1064 . 115 VAL H H 8.401 0.02 1 1065 . 115 VAL CA C 58.267 0.02 1 1066 . 115 VAL HA H 4.820 0.02 1 1067 . 115 VAL CB C 29.495 0.02 1 1068 . 115 VAL HB H 1.902 0.02 1 1069 . 115 VAL CG2 C 18.492 0.02 2 1070 . 115 VAL HG2 H 0.405 0.02 2 1071 . 115 VAL CG1 C 19.099 0.02 2 1072 . 115 VAL HG1 H 0.650 0.02 2 1073 . 116 SER N N 120.321 0.02 1 1074 . 116 SER H H 8.472 0.02 1 1075 . 116 SER CA C 55.757 0.02 1 1076 . 116 SER HA H 4.556 0.02 1 1077 . 116 SER CB C 63.016 0.02 1 1078 . 116 SER HB3 H 3.560 0.02 2 1079 . 116 SER HB2 H 3.770 0.02 2 1080 . 117 SER N N 119.200 0.02 1 1081 . 117 SER H H 8.690 0.02 1 1082 . 117 SER CA C 57.080 0.02 1 1083 . 117 SER HA H 4.530 0.02 1 1084 . 117 SER CB C 62.230 0.02 1 1085 . 117 SER HB3 H 3.870 0.02 2 1086 . 117 SER HB2 H 3.990 0.02 2 1087 . 118 GLN N N 110.570 0.02 1 1088 . 118 GLN H H 8.510 0.02 1 1089 . 118 GLN HE21 H 6.970 0.02 1 1090 . 118 GLN HE22 H 7.690 0.02 1 1091 . 119 SER CA C 56.800 0.02 1 1092 . 119 SER HA H 4.457 0.02 1 1093 . 119 SER CB C 62.123 0.02 1 1094 . 119 SER HB3 H 3.840 0.02 1 1095 . 119 SER HB2 H 3.840 0.02 1 1096 . 120 GLU N N 122.429 0.02 1 1097 . 120 GLU H H 8.547 0.02 1 1098 . 120 GLU CA C 55.184 0.02 1 1099 . 120 GLU HA H 4.273 0.02 1 1100 . 120 GLU CB C 28.327 0.02 1 1101 . 120 GLU HB3 H 1.935 0.02 2 1102 . 120 GLU HB2 H 2.029 0.02 2 1103 . 120 GLU CG C 34.603 0.02 1 1104 . 120 GLU HG3 H 2.235 0.02 1 1105 . 120 GLU HG2 H 2.235 0.02 1 1106 . 121 GLN N N 121.101 0.02 1 1107 . 121 GLN H H 8.287 0.02 1 1108 . 121 GLN CA C 54.145 0.02 1 1109 . 121 GLN HA H 4.264 0.02 1 1110 . 121 GLN CB C 27.640 0.02 1 1111 . 121 GLN HB3 H 1.944 0.02 2 1112 . 121 GLN HB2 H 2.058 0.02 2 1113 . 121 GLN CG C 32.071 0.02 1 1114 . 121 GLN HG3 H 2.323 0.02 1 1115 . 121 GLN HG2 H 2.323 0.02 1 1116 . 121 GLN NE2 N 112.080 0.02 1 1117 . 121 GLN HE21 H 6.810 0.02 1 1118 . 121 GLN HE22 H 7.510 0.02 1 1119 . 122 LYS N N 122.871 0.02 1 1120 . 122 LYS H H 8.250 0.02 1 1121 . 122 LYS CA C 54.404 0.02 1 1122 . 122 LYS HA H 4.298 0.02 1 1123 . 122 LYS CB C 30.937 0.02 1 1124 . 122 LYS HB3 H 1.725 0.02 2 1125 . 122 LYS HB2 H 1.804 0.02 2 1126 . 122 LYS CG C 22.857 0.02 1 1127 . 122 LYS HG3 H 1.396 0.02 1 1128 . 122 LYS HG2 H 1.396 0.02 1 1129 . 122 LYS CD C 27.138 0.02 1 1130 . 122 LYS HD3 H 1.659 0.02 1 1131 . 122 LYS HD2 H 1.659 0.02 1 1132 . 122 LYS CE C 40.434 0.02 1 1133 . 122 LYS HE3 H 2.980 0.02 1 1134 . 122 LYS HE2 H 2.980 0.02 1 1135 . 123 LEU N N 123.662 0.02 1 1136 . 123 LEU H H 8.241 0.02 1 1137 . 123 LEU CA C 53.424 0.02 1 1138 . 123 LEU HA H 4.380 0.02 1 1139 . 123 LEU CB C 40.417 0.02 1 1140 . 123 LEU HB3 H 1.570 0.02 2 1141 . 123 LEU HB2 H 1.630 0.02 2 1142 . 123 LEU CG C 25.157 0.02 1 1143 . 123 LEU HG H 1.589 0.02 1 1144 . 123 LEU CD1 C 23.220 0.02 2 1145 . 123 LEU HD1 H 0.907 0.02 2 1146 . 123 LEU CD2 C 21.766 0.02 2 1147 . 123 LEU HD2 H 0.844 0.02 2 1148 . 124 ILE N N 121.902 0.02 1 1149 . 124 ILE H H 8.078 0.02 1 1150 . 124 ILE CA C 59.189 0.02 1 1151 . 124 ILE HA H 4.202 0.02 1 1152 . 124 ILE CB C 37.062 0.02 1 1153 . 124 ILE HB H 1.856 0.02 1 1154 . 124 ILE CG1 C 25.365 0.02 2 1155 . 124 ILE HG13 H 1.172 0.02 9 1156 . 124 ILE HG12 H 1.452 0.02 9 1157 . 124 ILE CD1 C 10.800 0.02 1 1158 . 124 ILE HD1 H 0.835 0.02 1 1159 . 124 ILE CG2 C 15.860 0.02 2 1160 . 124 ILE HG2 H 0.888 0.02 1 1161 . 125 SER N N 119.997 0.02 1 1162 . 125 SER H H 8.416 0.02 1 1163 . 125 SER CA C 56.232 0.02 1 1164 . 125 SER HA H 4.485 0.02 1 1165 . 125 SER CB C 62.100 0.02 1 1166 . 125 SER HB3 H 3.830 0.02 2 1167 . 125 SER HB2 H 3.930 0.02 2 1168 . 126 GLU N N 122.985 0.02 1 1169 . 126 GLU H H 8.537 0.02 1 1170 . 126 GLU CA C 55.400 0.02 1 1171 . 126 GLU HA H 4.210 0.02 1 1172 . 126 GLU CB C 28.396 0.02 1 1173 . 126 GLU HB3 H 1.960 0.02 2 1174 . 126 GLU HB2 H 2.058 0.02 2 1175 . 126 GLU CG C 34.700 0.02 1 1176 . 126 GLU HG3 H 2.260 0.02 1 1177 . 126 GLU HG2 H 2.260 0.02 1 1178 . 127 GLU N N 120.180 0.02 1 1179 . 127 GLU H H 8.344 0.02 1 1180 . 127 GLU CA C 55.536 0.02 1 1181 . 127 GLU HA H 4.180 0.02 1 1182 . 127 GLU CB C 28.396 0.02 1 1183 . 127 GLU HB3 H 1.920 0.02 2 1184 . 127 GLU HB2 H 1.980 0.02 2 1185 . 127 GLU CG C 34.500 0.02 1 1186 . 127 GLU HG3 H 2.250 0.02 1 1187 . 127 GLU HG2 H 2.250 0.02 1 1188 . 128 ASP N N 120.617 0.02 1 1189 . 128 ASP H H 8.140 0.02 1 1190 . 128 ASP CA C 52.905 0.02 1 1191 . 128 ASP HA H 4.560 0.02 1 1192 . 128 ASP CB C 39.000 0.02 1 1193 . 128 ASP HB3 H 2.660 0.02 2 1194 . 128 ASP HB2 H 2.728 0.02 2 1195 . 129 LEU N N 121.906 0.02 1 1196 . 129 LEU H H 8.016 0.02 1 1197 . 129 LEU CA C 54.200 0.02 1 1198 . 129 LEU HA H 4.180 0.02 1 1199 . 129 LEU CB C 40.200 0.02 1 1200 . 129 LEU HB3 H 1.530 0.02 2 1201 . 129 LEU HB2 H 1.610 0.02 2 1202 . 129 LEU CG C 25.250 0.02 1 1203 . 129 LEU HG H 1.590 0.02 1 1204 . 129 LEU CD1 C 23.400 0.02 1 1205 . 129 LEU HD1 H 0.880 0.02 2 1206 . 129 LEU CD2 C 21.600 0.02 1 1207 . 129 LEU HD2 H 0.820 0.02 2 1208 . 130 ASN N N 117.100 0.02 1 1209 . 130 ASN H H 8.200 0.02 1 1210 . 130 ASN CA C 51.900 0.02 1 1211 . 130 ASN HA H 4.600 0.02 1 1212 . 130 ASN CB C 36.600 0.02 1 1213 . 130 ASN HB3 H 2.690 0.02 1 1214 . 130 ASN HB2 H 2.690 0.02 1 1215 . 130 ASN ND2 N 112.500 0.02 1 1216 . 130 ASN HD21 H 6.890 0.02 1 1217 . 130 ASN HD22 H 7.610 0.02 1 1218 . 131 HIS N N 118.600 0.02 1 1219 . 131 HIS H H 7.970 0.02 1 1220 . 131 HIS CA C 54.318 0.02 1 1221 . 131 HIS HA H 4.592 0.02 1 1222 . 131 HIS CB C 28.650 0.02 1 1223 . 131 HIS HB3 H 2.990 0.02 2 1224 . 131 HIS HB2 H 3.060 0.02 2 1225 . 132 HIS N N 125.250 0.02 1 1226 . 132 HIS H H 7.942 0.02 1 1227 . 132 HIS CA C 55.734 0.02 1 1228 . 132 HIS HA H 4.592 0.02 1 1229 . 132 HIS CB C 28.714 0.02 1 1230 . 132 HIS HB3 H 3.062 0.02 1 1231 . 132 HIS HB2 H 3.062 0.02 1 stop_ save_