data_5067 #Corrected using PDB structure: 1GJXA # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 2 L HA 5.00 3.97 # 10 I HA 4.51 3.72 # 17 D HA 4.65 5.61 # 31 V HA 3.09 4.01 # 32 D HA 4.23 5.85 # 52 A HA 4.35 5.31 # 62 V HA 3.21 4.13 # 76 E HA 4.77 4.03 # 77 A HA 4.70 3.67 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 32 D N 118.21 131.93 # 53 G N 104.54 119.03 # 60 V N 106.55 117.59 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.04 -0.12 -0.06 N/A 0.50 -0.20 # #bmr5067.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr5067.str file): #HA CA CB CO N HN #N/A -0.09 -0.09 N/A +0.50 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 +/-0.22 +/-0.23 N/A +/-0.52 +/-0.10 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.564 0.950 0.993 N/A 0.642 0.413 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.184 0.985 0.994 N/A 2.265 0.415 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the Lipoyl Domain of the Chimeric Dihydrolipoyl Dehydrogenase P64K from Neisseria meningitidis ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tozawa Kaeko . . 2 Broadhurst Richard W. . 3 Raine Andrew R.C. . 4 Fuller Christopher . . 5 Alvarez Anabel . . 6 Guillen Gerardo . . 7 Padron Gabriel . . 8 Perham Richard N. . stop_ _BMRB_accession_number 5067 _BMRB_flat_file_name bmr5067.str _Entry_type new _Submission_date 2001-07-02 _Accession_date 2001-07-02 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 429 '15N chemical shifts' 80 '13C chemical shifts' 265 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution Structure of the Lipoyl Domain of the Chimeric Dihydrolipoyl Dehydrogenase P64K from Neisseria meningitidis ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 21443460 _PubMed_ID 11559360 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tozawa Kaeko . . 2 Broadhurst Richard W. . 3 Raine Andrew R.C. . 4 Fuller Christopher . . 5 Alvarez Anabel . . 6 Guillen Gerardo . . 7 Padron Gabriel . . 8 Perham Richard N. . stop_ _Journal_abbreviation "Eur. J. Biochem." _Journal_volume 268 _Journal_issue 18 _Page_first 4908 _Page_last 4917 _Year 2001 loop_ _Keyword "lipoyl domain" "dihydrolipoyl dehydrogenase" "multienzyme complex" "Neisseria meningitidis" "post-translational modification" stop_ save_ ################################## # Molecular system description # ################################## save_system_p64K_lipoyl_domain _Saveframe_category molecular_system _Mol_system_name "lipoyl domain of dihydrolipoyl dehydrogenase P64K" _Abbreviation_common "p64K lipoyl domain" _Enzyme_commission_number 1.8.1.4 loop_ _Mol_system_component_name _Mol_label "p64K lipoyl domain" $lip stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' save_ ######################## # Monomeric polymers # ######################## save_lip _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "lipoyl domain" _Name_variant . _Abbreviation_common lip _Molecular_mass 8323 _Mol_thiol_state 'not present' _Details "Unlabelled mass" ############################## # Polymer residue sequence # ############################## _Residue_count 81 _Mol_residue_sequence ; ALVELKVPDIGGHENVDIIA VEVNVGDTIAVDDTLITLET DKATMDVPAEVAGVVKEVKV KVGDKISEGGLIVVVEAEGT A ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 LEU 3 VAL 4 GLU 5 LEU 6 LYS 7 VAL 8 PRO 9 ASP 10 ILE 11 GLY 12 GLY 13 HIS 14 GLU 15 ASN 16 VAL 17 ASP 18 ILE 19 ILE 20 ALA 21 VAL 22 GLU 23 VAL 24 ASN 25 VAL 26 GLY 27 ASP 28 THR 29 ILE 30 ALA 31 VAL 32 ASP 33 ASP 34 THR 35 LEU 36 ILE 37 THR 38 LEU 39 GLU 40 THR 41 ASP 42 LYS 43 ALA 44 THR 45 MET 46 ASP 47 VAL 48 PRO 49 ALA 50 GLU 51 VAL 52 ALA 53 GLY 54 VAL 55 VAL 56 LYS 57 GLU 58 VAL 59 LYS 60 VAL 61 LYS 62 VAL 63 GLY 64 ASP 65 LYS 66 ILE 67 SER 68 GLU 69 GLY 70 GLY 71 LEU 72 ILE 73 VAL 74 VAL 75 VAL 76 GLU 77 ALA 78 GLU 79 GLY 80 THR 81 ALA stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-05-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1GJX "A Chain A, Solution Structure Of The LipoylDomain Of The Chimeric Dihydrolipoyl Dehydrogenase P64kFrom Neisseria Meningitidis" 100.00 81 100 100 5e-37 EMBL CAA57206.1 "outer membrane protein P64k or PM-6[Neisseria meningitidis]" 13.66 593 98 99 9e-37 EMBL CAA54878.1 "outer membrane protein p64k or PM-6[Neisseria meningitidis]" 13.64 594 100 100 2e-37 EMBL CAA59171.1 "outer mambrane protein P64k or PM-6[Neisseria meningitidis]" 13.64 594 100 100 2e-37 EMBL CAA62435.1 "outer membrane protein P64k or PM-6[Neisseria meningitidis]" 13.64 594 100 100 2e-37 EMBL CAA61895.1 "outer membrane protein P64k or PM-6[Neisseria meningitidis]" 13.64 594 98 98 6e-36 GenBank AAF41719.1 "pyruvate dehydrogenase, E3 component,lipoamide dehydrogenase [Neisseria meningitidis MC58]" 13.64 594 100 100 2e-37 PIR S42920 "dihydrolipoamide dehydrogenase (EC1.8.1.4) NMB1344 [similarity] - Neisseria meningitidis(strain MC58 serogroup B, strain B:4:P1.15)" 13.64 594 100 100 2e-37 REF NP_274363.1 "pyruvate dehydrogenase, E3component, lipoamide dehydrogenase [Neisseriameningitidis MC58]" 13.64 594 100 100 2e-37 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $lip 'Neisseria meningitidis' 487 Eubacteria . Neisseria meningitidis 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 $lip 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $lip 2 mM "[U-2H; U-13C; U-15N]" stop_ save_ ############################ # Computer software used # ############################ save_ansig _Saveframe_category software _Name ansig _Version 3.3 loop_ _Task assignment stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 1H-15N NOESY 1H-15N TOCSY HNCA 1H-13C TOCSY 1H-13C NOESY ; save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 5.5 0.1 n/a temperature 298 1 K 'ionic strength' 20 . mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference 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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "p64K lipoyl domain" loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 ALA HA H 4.09 0.01 1 2 1 ALA HB H 1.45 0.01 1 3 1 ALA CA C 51.29 0.02 1 4 1 ALA CB C 19.78 0.02 1 5 2 LEU H H 8.64 0.01 1 6 2 LEU HA H 5.04 0.01 1 7 2 LEU HB2 H 1.10 0.01 2 8 2 LEU HB3 H 1.71 0.01 2 9 2 LEU HG H 1.65 0.01 1 10 2 LEU HD1 H 0.84 0.01 2 11 2 LEU HD2 H 0.73 0.01 2 12 2 LEU CA C 54.02 0.02 1 13 2 LEU CB C 41.87 0.02 1 14 2 LEU CG C 26.49 0.02 1 15 2 LEU CD1 C 26.18 0.02 2 16 2 LEU CD2 C 22.95 0.02 2 17 2 LEU N N 120.84 0.05 1 18 3 VAL H H 9.53 0.01 1 19 3 VAL HA H 4.41 0.01 1 20 3 VAL HB H 1.81 0.01 1 21 3 VAL HG1 H 0.85 0.01 1 22 3 VAL HG2 H 0.85 0.01 1 23 3 VAL CA C 60.85 0.02 1 24 3 VAL CB C 35.00 0.02 1 25 3 VAL CG1 C 21.04 0.02 1 26 3 VAL CG2 C 21.04 0.02 1 27 3 VAL N N 123.38 0.05 1 28 4 GLU H H 8.65 0.01 1 29 4 GLU HA H 4.45 0.01 1 30 4 GLU HB2 H 1.65 0.01 2 31 4 GLU HB3 H 1.99 0.01 2 32 4 GLU HG2 H 2.04 0.01 2 33 4 GLU HG3 H 2.40 0.01 2 34 4 GLU CA C 55.48 0.02 1 35 4 GLU CB C 30.45 0.02 1 36 4 GLU CG C 36.42 0.02 1 37 4 GLU N N 124.28 0.05 1 38 5 LEU H H 8.64 0.01 1 39 5 LEU HA H 4.79 0.01 1 40 5 LEU HB2 H 1.57 0.01 2 41 5 LEU HB3 H 1.73 0.01 2 42 5 LEU HG H 2.22 0.01 1 43 5 LEU HD1 H 0.90 0.01 2 44 5 LEU HD2 H 0.86 0.01 2 45 5 LEU CA C 54.05 0.02 1 46 5 LEU CB C 39.80 0.02 1 47 5 LEU CG C 25.67 0.02 1 48 5 LEU CD1 C 25.43 0.02 2 49 5 LEU CD2 C 23.19 0.02 2 50 5 LEU N N 122.32 0.05 1 51 6 LYS H H 8.59 0.01 1 52 6 LYS HA H 5.21 0.01 1 53 6 LYS HB2 H 1.38 0.01 2 54 6 LYS HB3 H 1.50 0.01 2 55 6 LYS HG2 H 1.06 0.01 2 56 6 LYS HG3 H 1.15 0.01 2 57 6 LYS HD2 H 1.58 0.01 2 58 6 LYS HD3 H 1.67 0.01 2 59 6 LYS HE2 H 2.87 0.01 1 60 6 LYS HE3 H 2.87 0.01 1 61 6 LYS CA C 53.88 0.02 1 62 6 LYS CB C 36.42 0.02 1 63 6 LYS CG C 25.42 0.02 1 64 6 LYS CD C 28.97 0.02 1 65 6 LYS CE C 42.02 0.02 1 66 6 LYS N N 121.61 0.05 1 67 7 VAL H H 8.79 0.01 1 68 7 VAL HA H 3.87 0.01 1 69 7 VAL HB H 2.25 0.01 1 70 7 VAL HG1 H 1.14 0.01 2 71 7 VAL HG2 H 0.98 0.01 2 72 7 VAL CA C 61.49 0.02 1 73 7 VAL CB C 32.50 0.02 1 74 7 VAL CG1 C 21.04 0.02 2 75 7 VAL CG2 C 24.05 0.02 2 76 7 VAL N N 121.44 0.05 1 77 8 PRO HA H 4.79 0.01 1 78 8 PRO HB2 H 2.25 0.01 1 79 8 PRO HB3 H 2.25 0.01 1 80 8 PRO HG2 H 1.62 0.01 2 81 8 PRO HG3 H 2.22 0.01 2 82 8 PRO HD2 H 3.43 0.01 2 83 8 PRO HD3 H 3.79 0.01 2 84 8 PRO CA C 62.67 0.02 1 85 8 PRO CB C 32.62 0.02 1 86 8 PRO CG C 25.67 0.02 1 87 8 PRO CD C 51.04 0.02 1 88 9 ASP H H 7.81 0.01 1 89 9 ASP HA H 4.16 0.01 1 90 9 ASP HB2 H 2.64 0.01 1 91 9 ASP HB3 H 2.64 0.01 1 92 9 ASP CA C 55.87 0.02 1 93 9 ASP CB C 40.76 0.02 1 94 9 ASP N N 112.94 0.05 1 95 10 ILE H H 8.73 0.01 1 96 10 ILE HA H 4.55 0.01 1 97 10 ILE HB H 2.16 0.01 1 98 10 ILE HG12 H 1.16 0.01 2 99 10 ILE HG13 H 1.50 0.01 2 100 10 ILE HG2 H 0.74 0.01 1 101 10 ILE HD1 H 0.82 0.01 1 102 10 ILE CA C 59.99 0.02 1 103 10 ILE CB C 38.34 0.02 1 104 10 ILE CG1 C 26.26 0.02 1 105 10 ILE CG2 C 17.11 0.02 1 106 10 ILE CD1 C 15.56 0.02 1 107 10 ILE N N 122.41 0.05 1 108 11 GLY H H 8.91 0.01 1 109 11 GLY HA2 H 3.81 0.01 2 110 11 GLY HA3 H 4.04 0.01 2 111 11 GLY CA C 46.12 0.02 1 112 11 GLY N N 109.65 0.05 1 113 12 GLY H H 8.95 0.01 1 114 12 GLY HA2 H 3.68 0.01 2 115 12 GLY HA3 H 3.96 0.01 2 116 12 GLY CA C 44.97 0.02 1 117 12 GLY N N 107.84 0.05 1 118 13 HIS H H 6.97 0.01 1 119 13 HIS HA H 4.48 0.01 1 120 13 HIS HB2 H 2.86 0.01 2 121 13 HIS HB3 H 3.10 0.01 2 122 13 HIS HD2 H 7.54 0.01 1 123 13 HIS HE1 H 8.53 0.01 1 124 13 HIS CA C 55.75 0.02 1 125 13 HIS CB C 29.20 0.02 1 126 13 HIS CD2 C 120.68 0.02 1 127 13 HIS CE1 C 137.22 0.02 1 128 13 HIS N N 116.29 0.05 1 129 14 GLU H H 8.79 0.01 1 130 14 GLU HA H 4.60 0.01 1 131 14 GLU HB2 H 1.86 0.01 2 132 14 GLU HB3 H 1.95 0.01 2 133 14 GLU HG2 H 2.15 0.01 2 134 14 GLU HG3 H 2.28 0.01 2 135 14 GLU CA C 54.75 0.02 1 136 14 GLU CB C 32.58 0.02 1 137 14 GLU CG C 36.13 0.02 1 138 14 GLU N N 121.26 0.05 1 139 15 ASN H H 8.80 0.01 1 140 15 ASN HA H 3.98 0.01 1 141 15 ASN HB2 H 2.63 0.01 2 142 15 ASN HB3 H 2.82 0.01 2 143 15 ASN HD21 H 6.94 0.01 2 144 15 ASN HD22 H 7.66 0.01 2 145 15 ASN CA C 53.94 0.02 1 146 15 ASN CB C 37.14 0.02 1 147 15 ASN N N 118.50 0.05 1 148 15 ASN ND2 N 113.50 0.05 1 149 16 VAL H H 8.81 0.01 1 150 16 VAL HA H 4.32 0.01 1 151 16 VAL HB H 2.24 0.01 1 152 16 VAL HG1 H 0.85 0.01 2 153 16 VAL HG2 H 0.78 0.01 2 154 16 VAL CA C 60.68 0.02 1 155 16 VAL CB C 31.79 0.02 1 156 16 VAL CG1 C 23.54 0.02 2 157 16 VAL CG2 C 21.48 0.02 2 158 16 VAL N N 114.59 0.05 1 159 17 ASP H H 7.92 0.01 1 160 17 ASP HA H 4.69 0.01 1 161 17 ASP HB2 H 2.39 0.01 2 162 17 ASP HB3 H 2.59 0.01 2 163 17 ASP CA C 55.37 0.02 1 164 17 ASP CB C 42.32 0.02 1 165 17 ASP N N 119.47 0.05 1 166 18 ILE H H 8.53 0.01 1 167 18 ILE HA H 4.27 0.01 1 168 18 ILE HB H 1.93 0.01 1 169 18 ILE HG12 H 0.65 0.01 2 170 18 ILE HG13 H 1.69 0.01 2 171 18 ILE HG2 H 0.66 0.01 1 172 18 ILE HD1 H 0.75 0.01 1 173 18 ILE CA C 62.01 0.02 1 174 18 ILE CB C 37.37 0.02 1 175 18 ILE CG1 C 27.14 0.02 1 176 18 ILE CG2 C 18.41 0.02 1 177 18 ILE CD1 C 14.10 0.02 1 178 18 ILE N N 119.76 0.05 1 179 19 ILE H H 8.63 0.01 1 180 19 ILE HA H 4.60 0.01 1 181 19 ILE HB H 2.00 0.01 1 182 19 ILE HG12 H 0.72 0.01 2 183 19 ILE HG13 H 1.07 0.01 2 184 19 ILE HG2 H 0.87 0.01 1 185 19 ILE HD1 H 0.81 0.01 1 186 19 ILE CA C 61.07 0.02 1 187 19 ILE CB C 39.15 0.02 1 188 19 ILE CG1 C 26.56 0.02 1 189 19 ILE CG2 C 18.54 0.02 1 190 19 ILE CD1 C 14.35 0.02 1 191 19 ILE N N 121.31 0.05 1 192 20 ALA H H 7.72 0.01 1 193 20 ALA HA H 4.44 0.01 1 194 20 ALA HB H 1.29 0.01 1 195 20 ALA CA C 52.70 0.02 1 196 20 ALA CB C 21.87 0.02 1 197 20 ALA N N 121.45 0.05 1 198 21 VAL H H 8.69 0.01 1 199 21 VAL HA H 4.36 0.01 1 200 21 VAL HB H 2.04 0.01 1 201 21 VAL HG1 H 1.01 0.01 2 202 21 VAL HG2 H 0.69 0.01 2 203 21 VAL CA C 62.31 0.02 1 204 21 VAL CB C 33.28 0.02 1 205 21 VAL CG1 C 20.77 0.02 2 206 21 VAL CG2 C 20.99 0.02 2 207 21 VAL N N 120.88 0.05 1 208 22 GLU H H 8.28 0.01 1 209 22 GLU HA H 4.34 0.01 1 210 22 GLU HB2 H 1.68 0.01 2 211 22 GLU HB3 H 2.18 0.01 2 212 22 GLU HG2 H 2.10 0.01 1 213 22 GLU HG3 H 2.10 0.01 1 214 22 GLU CA C 57.40 0.02 1 215 22 GLU CB C 28.67 0.02 1 216 22 GLU CG C 34.10 0.02 1 217 22 GLU N N 124.11 0.05 1 218 23 VAL H H 6.89 0.01 1 219 23 VAL HA H 4.70 0.01 1 220 23 VAL HB H 2.04 0.01 1 221 23 VAL HG1 H 0.98 0.01 2 222 23 VAL HG2 H 0.83 0.01 2 223 23 VAL CA C 58.66 0.02 1 224 23 VAL CB C 35.05 0.02 1 225 23 VAL CG1 C 21.86 0.02 2 226 23 VAL CG2 C 18.81 0.02 2 227 23 VAL N N 107.63 0.05 1 228 24 ASN H H 8.56 0.01 1 229 24 ASN HA H 4.89 0.01 1 230 24 ASN HB2 H 2.56 0.01 1 231 24 ASN HB3 H 2.56 0.01 1 232 24 ASN HD21 H 6.89 0.01 2 233 24 ASN HD22 H 8.05 0.01 2 234 24 ASN CA C 50.98 0.02 1 235 24 ASN CB C 42.51 0.02 1 236 24 ASN N N 118.06 0.05 1 237 24 ASN ND2 N 114.69 0.05 1 238 25 VAL H H 8.61 0.01 1 239 25 VAL HA H 3.17 0.01 1 240 25 VAL HB H 1.88 0.01 1 241 25 VAL HG1 H 1.00 0.01 2 242 25 VAL HG2 H 0.90 0.01 2 243 25 VAL CA C 65.65 0.02 1 244 25 VAL CB C 31.28 0.02 1 245 25 VAL CG1 C 23.19 0.02 2 246 25 VAL CG2 C 20.99 0.02 2 247 25 VAL N N 119.43 0.05 1 248 26 GLY H H 9.10 0.01 1 249 26 GLY HA2 H 3.52 0.01 2 250 26 GLY HA3 H 4.42 0.01 2 251 26 GLY CA C 44.38 0.02 1 252 26 GLY N N 115.47 0.05 1 253 27 ASP H H 7.95 0.01 1 254 27 ASP HA H 4.58 0.01 1 255 27 ASP HB2 H 2.63 0.01 2 256 27 ASP HB3 H 2.74 0.01 2 257 27 ASP CA C 55.00 0.02 1 258 27 ASP CB C 40.81 0.02 1 259 27 ASP N N 120.57 0.05 1 260 28 THR H H 8.74 0.01 1 261 28 THR HA H 4.84 0.01 1 262 28 THR HB H 4.01 0.01 1 263 28 THR HG2 H 1.09 0.01 1 264 28 THR CA C 62.62 0.02 1 265 28 THR CB C 68.98 0.02 1 266 28 THR CG2 C 21.48 0.02 1 267 28 THR N N 117.04 0.05 1 268 29 ILE H H 9.21 0.01 1 269 29 ILE HA H 4.76 0.01 1 270 29 ILE HB H 1.84 0.01 1 271 29 ILE HG12 H 1.00 0.01 2 272 29 ILE HG13 H 1.45 0.01 2 273 29 ILE HG2 H 0.80 0.01 1 274 29 ILE HD1 H 0.66 0.01 1 275 29 ILE CA C 58.97 0.02 1 276 29 ILE CB C 41.55 0.02 1 277 29 ILE CG1 C 24.74 0.02 1 278 29 ILE CG2 C 17.77 0.02 1 279 29 ILE CD1 C 15.00 0.02 1 280 29 ILE N N 120.56 0.05 1 281 30 ALA H H 8.93 0.01 1 282 30 ALA HA H 4.56 0.01 1 283 30 ALA HB H 1.32 0.01 1 284 30 ALA CA C 49.02 0.02 1 285 30 ALA CB C 21.51 0.02 1 286 30 ALA N N 127.42 0.05 1 287 31 VAL H H 8.17 0.01 1 288 31 VAL HA H 3.13 0.01 1 289 31 VAL HB H 1.72 0.01 1 290 31 VAL HG1 H 0.86 0.01 2 291 31 VAL HG2 H 0.82 0.01 2 292 31 VAL CA C 65.27 0.02 1 293 31 VAL CB C 30.86 0.02 1 294 31 VAL CG1 C 21.03 0.02 2 295 31 VAL CG2 C 22.98 0.02 2 296 31 VAL N N 118.20 0.05 1 297 32 ASP H H 9.17 0.01 1 298 32 ASP HA H 4.27 0.01 1 299 32 ASP HB2 H 2.87 0.01 2 300 32 ASP HB3 H 3.26 0.01 2 301 32 ASP CA C 57.48 0.02 1 302 32 ASP CB C 38.67 0.02 1 303 32 ASP N N 118.21 0.05 1 304 33 ASP H H 8.24 0.01 1 305 33 ASP HA H 4.55 0.01 1 306 33 ASP HB2 H 2.56 0.01 2 307 33 ASP HB3 H 2.79 0.01 2 308 33 ASP CA C 54.86 0.02 1 309 33 ASP CB C 40.30 0.02 1 310 33 ASP N N 122.10 0.05 1 311 34 THR H H 8.77 0.01 1 312 34 THR HA H 3.83 0.01 1 313 34 THR HB H 3.75 0.01 1 314 34 THR HG2 H 0.79 0.01 1 315 34 THR CA C 64.29 0.02 1 316 34 THR CB C 68.67 0.02 1 317 34 THR CG2 C 22.92 0.02 1 318 34 THR N N 118.48 0.05 1 319 35 LEU H H 9.06 0.01 1 320 35 LEU HA H 4.24 0.01 1 321 35 LEU HB2 H 1.21 0.01 2 322 35 LEU HB3 H 1.86 0.01 2 323 35 LEU HG H 1.77 0.01 1 324 35 LEU HD1 H 0.81 0.01 2 325 35 LEU HD2 H 0.75 0.01 2 326 35 LEU CA C 56.07 0.02 1 327 35 LEU CB C 45.48 0.02 1 328 35 LEU CG C 26.35 0.02 1 329 35 LEU CD1 C 27.28 0.02 2 330 35 LEU CD2 C 23.75 0.02 2 331 35 LEU N N 123.02 0.05 1 332 36 ILE H H 6.81 0.01 1 333 36 ILE HA H 5.08 0.01 1 334 36 ILE HB H 2.12 0.01 1 335 36 ILE HG12 H 1.31 0.01 1 336 36 ILE HG13 H 1.31 0.01 1 337 36 ILE HG2 H 0.96 0.01 1 338 36 ILE HD1 H 0.78 0.01 1 339 36 ILE CA C 57.95 0.02 1 340 36 ILE CB C 43.67 0.02 1 341 36 ILE CG1 C 24.72 0.02 1 342 36 ILE CG2 C 20.08 0.02 1 343 36 ILE CD1 C 14.80 0.02 1 344 36 ILE N N 104.85 0.05 1 345 37 THR H H 8.44 0.01 1 346 37 THR HA H 5.23 0.01 1 347 37 THR HB H 3.60 0.01 1 348 37 THR HG2 H 1.22 0.01 1 349 37 THR CA C 62.04 0.02 1 350 37 THR CB C 71.23 0.02 1 351 37 THR CG2 C 21.76 0.02 1 352 37 THR N N 116.34 0.05 1 353 38 LEU H H 9.37 0.01 1 354 38 LEU HA H 5.36 0.01 1 355 38 LEU HB2 H 1.34 0.01 2 356 38 LEU HB3 H 1.69 0.01 2 357 38 LEU HG H 1.61 0.01 1 358 38 LEU HD1 H 0.72 0.01 2 359 38 LEU HD2 H 0.66 0.01 2 360 38 LEU CA C 52.15 0.02 1 361 38 LEU CB C 44.28 0.02 1 362 38 LEU CG C 26.64 0.02 1 363 38 LEU CD1 C 25.50 0.02 2 364 38 LEU CD2 C 24.87 0.02 2 365 38 LEU N N 125.60 0.05 1 366 39 GLU H H 8.74 0.01 1 367 39 GLU HA H 4.97 0.01 1 368 39 GLU HB2 H 1.81 0.01 2 369 39 GLU HB3 H 1.98 0.01 2 370 39 GLU HG2 H 2.11 0.01 2 371 39 GLU HG3 H 2.22 0.01 2 372 39 GLU CA C 55.46 0.02 1 373 39 GLU CB C 33.12 0.02 1 374 39 GLU CG C 35.89 0.02 1 375 39 GLU N N 120.27 0.05 1 376 40 THR H H 8.47 0.01 1 377 40 THR HA H 4.53 0.01 1 378 40 THR HB H 4.08 0.01 1 379 40 THR HG2 H 0.84 0.01 1 380 40 THR CA C 59.32 0.02 1 381 40 THR CB C 69.53 0.02 1 382 40 THR CG2 C 20.38 0.02 1 383 40 THR N N 116.80 0.05 1 384 41 ASP H H 8.87 0.01 1 385 41 ASP HA H 4.28 0.01 1 386 41 ASP HB2 H 2.61 0.01 2 387 41 ASP HB3 H 2.79 0.01 2 388 41 ASP CA C 55.80 0.02 1 389 41 ASP CB C 39.55 0.02 1 390 41 ASP N N 120.44 0.05 1 391 42 LYS H H 8.25 0.01 1 392 42 LYS HA H 4.20 0.01 1 393 42 LYS HB2 H 1.78 0.01 2 394 42 LYS HB3 H 1.88 0.01 2 395 42 LYS HG2 H 1.33 0.01 2 396 42 LYS HG3 H 1.38 0.01 2 397 42 LYS HD2 H 1.62 0.01 2 398 42 LYS HD3 H 1.66 0.01 2 399 42 LYS HE2 H 2.96 0.01 1 400 42 LYS HE3 H 2.96 0.01 1 401 42 LYS CA C 56.30 0.02 1 402 42 LYS CB C 32.55 0.02 1 403 42 LYS CG C 24.49 0.02 1 404 42 LYS CD C 28.61 0.02 1 405 42 LYS CE C 41.94 0.02 1 406 42 LYS N N 113.80 0.05 1 407 43 ALA H H 7.79 0.01 1 408 43 ALA HA H 4.66 0.01 1 409 43 ALA HB H 1.33 0.01 1 410 43 ALA CA C 51.46 0.02 1 411 43 ALA CB C 21.39 0.02 1 412 43 ALA N N 121.70 0.05 1 413 44 THR H H 8.09 0.01 1 414 44 THR HA H 5.27 0.01 1 415 44 THR HB H 4.00 0.01 1 416 44 THR HG2 H 1.09 0.01 1 417 44 THR CA C 60.11 0.02 1 418 44 THR CB C 70.89 0.02 1 419 44 THR CG2 C 21.85 0.02 1 420 44 THR N N 110.28 0.05 1 421 45 MET H H 8.90 0.01 1 422 45 MET HA H 4.68 0.01 1 423 45 MET HB2 H 1.88 0.01 1 424 45 MET HB3 H 1.88 0.01 1 425 45 MET HG2 H 2.35 0.01 1 426 45 MET HG3 H 2.35 0.01 1 427 45 MET HE H 1.98 0.01 1 428 45 MET CA C 54.78 0.02 1 429 45 MET CB C 36.28 0.02 1 430 45 MET CG C 31.43 0.02 1 431 45 MET CE C 17.28 0.02 1 432 45 MET N N 119.58 0.05 1 433 46 ASP H H 8.89 0.01 1 434 46 ASP HA H 5.18 0.01 1 435 46 ASP HB2 H 2.51 0.01 1 436 46 ASP HB3 H 2.51 0.01 1 437 46 ASP CA C 53.43 0.02 1 438 46 ASP CB C 41.51 0.02 1 439 46 ASP N N 125.80 0.05 1 440 47 VAL H H 8.78 0.01 1 441 47 VAL HA H 4.47 0.01 1 442 47 VAL HB H 2.04 0.01 1 443 47 VAL HG1 H 0.89 0.01 2 444 47 VAL HG2 H 0.85 0.01 2 445 47 VAL CA C 59.46 0.02 1 446 47 VAL CB C 32.98 0.02 1 447 47 VAL CG1 C 21.41 0.02 2 448 47 VAL CG2 C 21.28 0.02 2 449 47 VAL N N 122.48 0.05 1 450 48 PRO HA H 4.93 0.01 1 451 48 PRO HB2 H 1.83 0.01 2 452 48 PRO HB3 H 2.11 0.01 2 453 48 PRO HG2 H 2.03 0.01 1 454 48 PRO HG3 H 2.03 0.01 1 455 48 PRO HD2 H 3.81 0.01 2 456 48 PRO HD3 H 3.99 0.01 2 457 48 PRO CA C 60.86 0.02 1 458 48 PRO CB C 33.01 0.02 1 459 48 PRO CG C 26.20 0.02 1 460 48 PRO CD C 51.31 0.02 1 461 49 ALA H H 9.13 0.01 1 462 49 ALA HA H 4.23 0.01 1 463 49 ALA HB H 1.45 0.01 1 464 49 ALA CA C 51.95 0.02 1 465 49 ALA CB C 19.46 0.02 1 466 49 ALA N N 121.34 0.05 1 467 50 GLU H H 9.07 0.01 1 468 50 GLU HA H 4.34 0.01 1 469 50 GLU HB2 H 1.92 0.01 2 470 50 GLU HB3 H 2.25 0.01 2 471 50 GLU HG2 H 2.28 0.01 2 472 50 GLU HG3 H 2.40 0.01 2 473 50 GLU CA C 56.88 0.02 1 474 50 GLU CB C 30.80 0.02 1 475 50 GLU CG C 36.36 0.02 1 476 50 GLU N N 121.08 0.05 1 477 51 VAL H H 7.00 0.01 1 478 51 VAL HA H 4.14 0.01 1 479 51 VAL HB H 1.84 0.01 1 480 51 VAL HG1 H 0.86 0.01 2 481 51 VAL HG2 H 0.78 0.01 2 482 51 VAL CA C 59.92 0.02 1 483 51 VAL CB C 35.89 0.02 1 484 51 VAL CG1 C 21.05 0.02 2 485 51 VAL CG2 C 20.84 0.02 2 486 51 VAL N N 113.64 0.05 1 487 52 ALA H H 7.89 0.01 1 488 52 ALA HA H 4.39 0.01 1 489 52 ALA HB H 1.46 0.01 1 490 52 ALA CA C 49.75 0.02 1 491 52 ALA CB C 21.11 0.02 1 492 52 ALA N N 120.99 0.05 1 493 53 GLY H H 8.03 0.01 1 494 53 GLY HA2 H 3.92 0.01 2 495 53 GLY HA3 H 4.54 0.01 2 496 53 GLY CA C 45.08 0.02 1 497 53 GLY N N 104.54 0.05 1 498 54 VAL H H 7.90 0.01 1 499 54 VAL HA H 4.82 0.01 1 500 54 VAL HB H 1.84 0.01 1 501 54 VAL HG1 H 0.97 0.01 2 502 54 VAL HG2 H 0.74 0.01 2 503 54 VAL CA C 60.56 0.02 1 504 54 VAL CB C 34.21 0.02 1 505 54 VAL CG1 C 21.39 0.02 2 506 54 VAL CG2 C 20.55 0.02 2 507 54 VAL N N 118.25 0.05 1 508 55 VAL H H 9.32 0.01 1 509 55 VAL HA H 3.67 0.01 1 510 55 VAL HB H 2.35 0.01 1 511 55 VAL HG1 H 0.66 0.01 2 512 55 VAL HG2 H 0.90 0.01 2 513 55 VAL CA C 64.67 0.02 1 514 55 VAL CB C 31.35 0.02 1 515 55 VAL CG1 C 22.78 0.02 2 516 55 VAL CG2 C 22.20 0.02 2 517 55 VAL N N 126.61 0.05 1 518 56 LYS H H 9.32 0.01 1 519 56 LYS HA H 4.55 0.01 1 520 56 LYS HB2 H 1.56 0.01 2 521 56 LYS HB3 H 1.88 0.01 2 522 56 LYS HG2 H 1.44 0.01 2 523 56 LYS HG3 H 1.56 0.01 2 524 56 LYS HD2 H 1.57 0.01 2 525 56 LYS HD3 H 1.65 0.01 2 526 56 LYS HE2 H 2.81 0.01 2 527 56 LYS HE3 H 2.99 0.01 2 528 56 LYS CA C 55.14 0.02 1 529 56 LYS CB C 32.96 0.02 1 530 56 LYS CG C 23.87 0.02 1 531 56 LYS CD C 27.20 0.02 1 532 56 LYS CE C 41.45 0.02 1 533 56 LYS N N 129.32 0.05 1 534 57 GLU H H 7.71 0.01 1 535 57 GLU HA H 4.54 0.01 1 536 57 GLU HB2 H 2.10 0.01 1 537 57 GLU HB3 H 2.10 0.01 1 538 57 GLU HG2 H 1.71 0.01 2 539 57 GLU HG3 H 1.85 0.01 2 540 57 GLU CA C 55.57 0.02 1 541 57 GLU CB C 35.96 0.02 1 542 57 GLU CG C 34.64 0.02 1 543 57 GLU N N 114.19 0.05 1 544 58 VAL H H 9.06 0.01 1 545 58 VAL HA H 4.41 0.01 1 546 58 VAL HB H 2.07 0.01 1 547 58 VAL HG1 H 1.09 0.01 2 548 58 VAL HG2 H 0.78 0.01 2 549 58 VAL CA C 62.12 0.02 1 550 58 VAL CB C 33.20 0.02 1 551 58 VAL CG1 C 21.27 0.02 2 552 58 VAL CG2 C 21.52 0.02 2 553 58 VAL N N 123.53 0.05 1 554 59 LYS H H 8.34 0.01 1 555 59 LYS HA H 4.45 0.01 1 556 59 LYS HB2 H 1.51 0.01 2 557 59 LYS HB3 H 2.00 0.01 2 558 59 LYS HG2 H 1.04 0.01 2 559 59 LYS HG3 H 1.23 0.01 2 560 59 LYS HD2 H 1.49 0.01 2 561 59 LYS HD3 H 1.58 0.01 2 562 59 LYS HE2 H 2.71 0.01 2 563 59 LYS HE3 H 2.92 0.01 2 564 59 LYS CA C 54.77 0.02 1 565 59 LYS CB C 31.44 0.02 1 566 59 LYS CG C 23.73 0.02 1 567 59 LYS CD C 27.15 0.02 1 568 59 LYS CE C 41.42 0.02 1 569 59 LYS N N 122.49 0.05 1 570 60 VAL H H 6.84 0.01 1 571 60 VAL HA H 4.79 0.01 1 572 60 VAL HB H 2.07 0.01 1 573 60 VAL HG1 H 1.00 0.01 2 574 60 VAL HG2 H 0.80 0.01 2 575 60 VAL CA C 58.14 0.02 1 576 60 VAL CB C 35.88 0.02 1 577 60 VAL CG1 C 23.22 0.02 2 578 60 VAL CG2 C 18.03 0.02 2 579 60 VAL N N 106.55 0.05 1 580 61 LYS H H 8.39 0.01 1 581 61 LYS HA H 4.54 0.01 1 582 61 LYS HB2 H 1.69 0.01 1 583 61 LYS HB3 H 1.69 0.01 1 584 61 LYS HG2 H 1.18 0.01 2 585 61 LYS HG3 H 1.45 0.01 2 586 61 LYS HD2 H 1.63 0.01 1 587 61 LYS HD3 H 1.63 0.01 1 588 61 LYS HE2 H 3.00 0.01 1 589 61 LYS HE3 H 3.00 0.01 1 590 61 LYS CA C 54.00 0.02 1 591 61 LYS CB C 36.11 0.02 1 592 61 LYS CG C 23.45 0.02 1 593 61 LYS CD C 29.01 0.02 1 594 61 LYS CE C 41.92 0.02 1 595 61 LYS N N 117.63 0.05 1 596 62 VAL H H 8.30 0.01 1 597 62 VAL HA H 3.25 0.01 1 598 62 VAL HB H 1.86 0.01 1 599 62 VAL HG1 H 0.93 0.01 2 600 62 VAL HG2 H 0.89 0.01 2 601 62 VAL CA C 65.33 0.02 1 602 62 VAL CB C 31.34 0.02 1 603 62 VAL CG1 C 23.28 0.02 2 604 62 VAL CG2 C 21.13 0.02 2 605 62 VAL N N 118.94 0.05 1 606 63 GLY H H 8.82 0.01 1 607 63 GLY HA2 H 3.73 0.01 2 608 63 GLY HA3 H 4.45 0.01 2 609 63 GLY CA C 44.42 0.02 1 610 63 GLY N N 115.66 0.05 1 611 64 ASP H H 7.92 0.01 1 612 64 ASP HA H 4.62 0.01 1 613 64 ASP HB2 H 2.66 0.01 2 614 64 ASP HB3 H 2.98 0.01 2 615 64 ASP CA C 54.84 0.02 1 616 64 ASP CB C 41.78 0.02 1 617 64 ASP N N 121.02 0.05 1 618 65 LYS H H 8.16 0.01 1 619 65 LYS HA H 5.29 0.01 1 620 65 LYS HB2 H 1.19 0.01 2 621 65 LYS HB3 H 1.57 0.01 2 622 65 LYS HG2 H 1.36 0.01 1 623 65 LYS HG3 H 1.36 0.01 1 624 65 LYS HD2 H 1.54 0.01 1 625 65 LYS HD3 H 1.54 0.01 1 626 65 LYS HE2 H 2.95 0.01 2 627 65 LYS HE3 H 3.01 0.01 2 628 65 LYS CA C 53.95 0.02 1 629 65 LYS CB C 35.06 0.02 1 630 65 LYS CG C 25.25 0.02 1 631 65 LYS CD C 28.91 0.02 1 632 65 LYS CE C 42.33 0.02 1 633 65 LYS N N 116.15 0.05 1 634 66 ILE H H 9.22 0.01 1 635 66 ILE HA H 4.68 0.01 1 636 66 ILE HB H 1.47 0.01 1 637 66 ILE HG12 H 1.56 0.01 2 638 66 ILE HG13 H 1.86 0.01 2 639 66 ILE HG2 H 0.64 0.01 1 640 66 ILE HD1 H 0.67 0.01 1 641 66 ILE CA C 61.23 0.02 1 642 66 ILE CB C 44.62 0.02 1 643 66 ILE CG1 C 29.66 0.02 1 644 66 ILE CG2 C 15.69 0.02 2 645 66 ILE CD1 C 15.49 0.02 2 646 66 ILE N N 122.13 0.05 1 647 67 SER H H 7.70 0.01 1 648 67 SER HA H 5.04 0.01 1 649 67 SER HB2 H 3.57 0.01 2 650 67 SER HB3 H 4.16 0.01 2 651 67 SER CA C 55.75 0.02 1 652 67 SER CB C 66.12 0.02 1 653 67 SER N N 115.94 0.05 1 654 68 GLU H H 8.82 0.01 1 655 68 GLU HA H 3.75 0.01 1 656 68 GLU HB2 H 1.74 0.01 2 657 68 GLU HB3 H 2.19 0.01 2 658 68 GLU HG2 H 2.04 0.01 2 659 68 GLU HG3 H 2.17 0.01 2 660 68 GLU CA C 58.13 0.02 1 661 68 GLU CB C 29.26 0.02 1 662 68 GLU CG C 34.59 0.02 1 663 68 GLU N N 121.58 0.05 1 664 69 GLY H H 9.39 0.01 1 665 69 GLY HA2 H 3.55 0.01 2 666 69 GLY HA3 H 4.38 0.01 2 667 69 GLY CA C 44.55 0.02 1 668 69 GLY N N 115.43 0.05 1 669 70 GLY H H 8.55 0.01 1 670 70 GLY HA2 H 3.48 0.01 2 671 70 GLY HA3 H 4.01 0.01 2 672 70 GLY CA C 45.34 0.02 1 673 70 GLY N N 107.67 0.05 1 674 71 LEU H H 8.52 0.01 1 675 71 LEU HA H 4.01 0.01 1 676 71 LEU HB2 H 1.49 0.01 2 677 71 LEU HB3 H 1.59 0.01 2 678 71 LEU HG H 1.25 0.01 1 679 71 LEU HD1 H 0.81 0.01 2 680 71 LEU HD2 H 0.77 0.01 2 681 71 LEU CA C 55.97 0.02 1 682 71 LEU CB C 42.41 0.02 1 683 71 LEU CG C 27.13 0.02 1 684 71 LEU CD1 C 24.19 0.02 2 685 71 LEU CD2 C 25.76 0.02 2 686 71 LEU N N 124.95 0.05 1 687 72 ILE H H 8.88 0.01 1 688 72 ILE HA H 4.20 0.01 1 689 72 ILE HB H 1.57 0.01 1 690 72 ILE HG12 H 0.53 0.01 2 691 72 ILE HG13 H 0.91 0.01 2 692 72 ILE HG2 H 0.91 0.01 1 693 72 ILE HD1 H 0.65 0.01 1 694 72 ILE CA C 63.08 0.02 1 695 72 ILE CB C 40.50 0.02 1 696 72 ILE CG1 C 27.67 0.02 1 697 72 ILE CG2 C 19.58 0.02 1 698 72 ILE CD1 C 15.22 0.02 1 699 72 ILE N N 120.30 0.05 1 700 73 VAL H H 7.23 0.01 1 701 73 VAL HA H 5.10 0.01 1 702 73 VAL HB H 2.24 0.01 1 703 73 VAL HG1 H 1.05 0.01 2 704 73 VAL HG2 H 0.82 0.01 2 705 73 VAL CA C 57.62 0.02 1 706 73 VAL CB C 37.46 0.02 1 707 73 VAL CG1 C 24.20 0.02 2 708 73 VAL CG2 C 21.69 0.02 2 709 73 VAL N N 106.02 0.05 1 710 74 VAL H H 8.33 0.01 1 711 74 VAL HA H 4.78 0.01 1 712 74 VAL HB H 1.77 0.01 1 713 74 VAL HG1 H 0.89 0.01 1 714 74 VAL HG2 H 0.89 0.01 1 715 74 VAL CA C 61.67 0.02 1 716 74 VAL CB C 33.73 0.02 1 717 74 VAL CG1 C 21.89 0.02 1 718 74 VAL CG2 C 21.89 0.02 1 719 74 VAL N N 119.62 0.05 1 720 75 VAL H H 9.35 0.01 1 721 75 VAL HA H 4.87 0.01 1 722 75 VAL HB H 1.64 0.01 1 723 75 VAL HG1 H 0.69 0.01 2 724 75 VAL HG2 H 0.59 0.01 2 725 75 VAL CA C 59.00 0.02 1 726 75 VAL CB C 35.79 0.02 1 727 75 VAL CG1 C 21.40 0.02 2 728 75 VAL CG2 C 20.44 0.02 2 729 75 VAL N N 125.35 0.05 1 730 76 GLU H H 9.29 0.01 1 731 76 GLU HA H 4.81 0.01 1 732 76 GLU HB2 H 1.75 0.01 2 733 76 GLU HB3 H 2.04 0.01 2 734 76 GLU HG2 H 1.92 0.01 2 735 76 GLU HG3 H 2.18 0.01 2 736 76 GLU CA C 55.02 0.02 1 737 76 GLU CB C 29.93 0.02 1 738 76 GLU CG C 35.78 0.02 1 739 76 GLU N N 125.37 0.05 1 740 77 ALA H H 8.74 0.01 1 741 77 ALA HA H 4.74 0.01 1 742 77 ALA HB H 1.39 0.01 1 743 77 ALA CA C 51.59 0.02 1 744 77 ALA CB C 20.97 0.02 1 745 77 ALA N N 132.82 0.05 1 746 78 GLU H H 8.83 0.01 1 747 78 GLU HA H 4.28 0.01 1 748 78 GLU HB2 H 1.90 0.01 2 749 78 GLU HB3 H 1.98 0.01 2 750 78 GLU HG2 H 2.24 0.01 1 751 78 GLU HG3 H 2.24 0.01 1 752 78 GLU CA C 56.59 0.02 1 753 78 GLU CB C 30.22 0.02 1 754 78 GLU CG C 35.89 0.02 1 755 78 GLU N N 121.93 0.05 1 756 79 GLY H H 8.62 0.01 1 757 79 GLY HA2 H 4.00 0.01 1 758 79 GLY HA3 H 4.00 0.01 1 759 79 GLY CA C 45.11 0.02 1 760 79 GLY N N 109.84 0.05 1 761 80 THR H H 8.05 0.01 1 762 80 THR HA H 4.39 0.01 1 763 80 THR HB H 4.24 0.01 1 764 80 THR HG2 H 1.15 0.01 1 765 80 THR CA C 61.28 0.02 1 766 80 THR CB C 70.01 0.02 1 767 80 THR CG2 C 21.28 0.02 1 768 80 THR N N 111.90 0.05 1 769 81 ALA H H 8.10 0.01 1 770 81 ALA HA H 4.13 0.01 1 771 81 ALA HB H 1.31 0.01 1 772 81 ALA CA C 53.74 0.02 1 773 81 ALA CB C 19.94 0.02 1 774 81 ALA N N 130.71 0.05 1 stop_ save_