data_6368 #Corrected using PDB structure: 1XN9A # #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 # 62 Q HA 3.86 2.65 # 67 Y HA 5.73 4.59 # 77 M HA 2.62 3.39 #100 E HA 4.15 4.90 # #After reference correction, the following residues still #have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: #NUM AA CS Observed* Predicted # 14 L H 6.62 9.61 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.01 0.21 0.35 N/A 0.10 -0.08 # #bmr6368.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6368.str file): #HA CA CB CO N HN #N/A +0.28 +0.28 N/A +0.10 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.15 +/-0.16 N/A +/-0.39 +/-0.06 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.770 0.955 0.993 N/A 0.773 0.531 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.163 0.762 0.801 N/A 1.901 0.313 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments of Methanosarcina mazei Protein RPS24E: The Northeast Structural Genomics Consortium Target MaR11 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Gaohua . . 2 Xiao Rong B. . 3 Parish David . . 4 Ma LiChung . . 5 Sukumaran Dinesh . . 6 Acton Thomas . . 7 Montelione Gaetano T. . 8 Szyperski Thomas . . stop_ _BMRB_accession_number 6368 _BMRB_flat_file_name bmr6368.str _Entry_type new _Submission_date 2004-10-27 _Accession_date 2004-10-28 _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' 647 '15N chemical shifts' 113 '13C chemical shifts' 364 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; 1H, 13C, and 15N Chemical Shift Assignments of Methanosarcina mazei Protein RPS24E: The Northeast Structural Genomics Consortium Target MaR11 ; _Citation_status "in preparation" _Citation_type journal _PubMed_ID . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Gaohua . . 2 Xiao Rong B. . 3 Parish David . . 4 Ma LiChung . . 5 Sukumaran Dinesh . . 6 Acton Thomas . . 7 Montelione Gaetano T. . 8 Szyperski Thomas . . stop_ _Journal_abbreviation ? _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year ? save_ ################################## # Molecular system description # ################################## save_molecular_system_rps24e _Saveframe_category molecular_system _Mol_system_name "Hypothetical protein rps24e" _Abbreviation_common "Hypothetical protein rps24e" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "Hypothetical protein rps24e" $Hypothetical_protein_rps24e stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state "all free" save_ ######################## # Monomeric polymers # ######################## save_Hypothetical_protein_rps24e _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Hypothetical protein rps24e" _Name_variant . _Abbreviation_common "Hypothetical protein rps24e" _Mol_thiol_state "all free" ############################## # Polymer residue sequence # ############################## _Residue_count 101 _Mol_residue_sequence ; MDIKIIKDKKNPLLNRRELD FIVKYEGSTPSRNDVRNKLA AMLNAPLELLVIQRIKTEYG MQESKGYAKLYEDADRMKQV EQEYVLKRNAVPGSETEGEE A ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 ILE 4 LYS 5 ILE 6 ILE 7 LYS 8 ASP 9 LYS 10 LYS 11 ASN 12 PRO 13 LEU 14 LEU 15 ASN 16 ARG 17 ARG 18 GLU 19 LEU 20 ASP 21 PHE 22 ILE 23 VAL 24 LYS 25 TYR 26 GLU 27 GLY 28 SER 29 THR 30 PRO 31 SER 32 ARG 33 ASN 34 ASP 35 VAL 36 ARG 37 ASN 38 LYS 39 LEU 40 ALA 41 ALA 42 MET 43 LEU 44 ASN 45 ALA 46 PRO 47 LEU 48 GLU 49 LEU 50 LEU 51 VAL 52 ILE 53 GLN 54 ARG 55 ILE 56 LYS 57 THR 58 GLU 59 TYR 60 GLY 61 MET 62 GLN 63 GLU 64 SER 65 LYS 66 GLY 67 TYR 68 ALA 69 LYS 70 LEU 71 TYR 72 GLU 73 ASP 74 ALA 75 ASP 76 ARG 77 MET 78 LYS 79 GLN 80 VAL 81 GLU 82 GLN 83 GLU 84 TYR 85 VAL 86 LEU 87 LYS 88 ARG 89 ASN 90 ALA 91 VAL 92 PRO 93 GLY 94 SER 95 GLU 96 THR 97 GLU 98 GLY 99 GLU 100 GLU 101 ALA stop_ _Sequence_homology_query_date 2006-01-30 _Sequence_homology_query_revised_last_date 2006-01-05 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 1XN9 "A Chain A, Solution Structure OfMethanosarcina Mazei Protein Rps24e: The NortheastStructural Genomics Consortium Target Mar11" 100.00 101 100 100 10e-51 GenBank AAM30295.1 "SSU ribosomal protein S24E[Methanosarcina mazei Go1]" 100.00 101 100 100 10e-51 REF NP_632623.1 "SSU ribosomal protein S24E[Methanosarcina mazei Go1]" 100.00 101 100 100 10e-51 SWISS-PROT Q8PZ95 "RS24_METMA 30S ribosomal protein S24e" 100.00 101 100 100 10e-51 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Hypothetical_protein_rps24e "Methanosarcina mazei" 2209 Archaea "Not applicable" Methanosarcina mazei 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 $Hypothetical_protein_rps24e '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 $Hypothetical_protein_rps24e 1.0 mM "[U-13C; U-15N]" MES 20 mM . NaCl 100 mM . DTT 10 mM . CaCl2 5 mM . NaN3 0.02 % . H2O 95 % . D2O 5 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 save_ save_750MHz_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; GFT (4,3)D HNNCabCa GFT (4,3)D CabCa(CO)NHN GFT (4,3)D HabCab(CO)NHN GFT (4,3)D HCCH SIMULTANEOUS HETERONUCLEAR RESOLVED [1H,1H]-NOESY ; save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 1 K pH 6.5 0.1 pH pressure 1 0.001 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 C 13 "methyl protons" ppm 0.0 . indirect . . . 0.251449530 DSS N 15 "methyl protons" ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "Hypothetical protein rps24e" 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 MET CA C 55.08 0.5 1 2 1 MET HA H 4.54 0.02 1 3 1 MET CB C 33.98 0.5 1 4 1 MET HB2 H 2.25 0.02 1 5 1 MET HB3 H 2.25 0.02 1 6 1 MET CG C 30.78 0.5 1 7 1 MET HG2 H 2.28 0.02 2 8 1 MET HG3 H 2.46 0.02 2 9 1 MET HE H 1.92 0.02 1 10 1 MET CE C 18.18 0.5 1 11 2 ASP N N 123.10 0.5 1 12 2 ASP H H 9.09 0.02 1 13 2 ASP CA C 53.48 0.5 1 14 2 ASP HA H 5.08 0.02 1 15 2 ASP CB C 44.68 0.5 1 16 2 ASP HB2 H 2.65 0.02 1 17 2 ASP HB3 H 2.53 0.02 1 18 3 ILE N N 123.00 0.5 1 19 3 ILE H H 8.66 0.02 1 20 3 ILE CA C 60.28 0.5 1 21 3 ILE HA H 5.13 0.02 1 22 3 ILE CB C 40.48 0.5 1 23 3 ILE HB H 1.65 0.02 1 24 3 ILE HG2 H 0.66 0.02 1 25 3 ILE CG2 C 17.88 0.5 1 26 3 ILE CG1 C 28.68 0.5 1 27 3 ILE HG12 H 1.01 0.02 1 28 3 ILE HG13 H 1.53 0.02 1 29 3 ILE HD1 H 0.68 0.02 1 30 3 ILE CD1 C 14.78 0.5 1 31 4 LYS N N 126.60 0.5 1 32 4 LYS H H 8.85 0.02 1 33 4 LYS CA C 54.08 0.5 1 34 4 LYS HA H 4.67 0.02 1 35 4 LYS CB C 35.08 0.5 1 36 4 LYS HB2 H 1.71 0.02 1 37 4 LYS HB3 H 1.71 0.02 1 38 4 LYS CG C 24.68 0.5 1 39 4 LYS HG2 H 1.25 0.02 2 40 4 LYS HG3 H 1.38 0.02 2 41 4 LYS CD C 29.18 0.5 1 42 4 LYS HD2 H 1.64 0.02 1 43 4 LYS HD3 H 1.64 0.02 1 44 4 LYS CE C 42.08 0.5 1 45 4 LYS HE2 H 2.94 0.02 1 46 4 LYS HE3 H 2.94 0.02 1 47 5 ILE N N 126.80 0.5 1 48 5 ILE H H 9.14 0.02 1 49 5 ILE CA C 61.88 0.5 1 50 5 ILE HA H 4.14 0.02 1 51 5 ILE CB C 37.18 0.5 1 52 5 ILE HB H 1.92 0.02 1 53 5 ILE HG2 H 0.92 0.02 1 54 5 ILE CG2 C 18.58 0.5 1 55 5 ILE CG1 C 28.18 0.5 1 56 5 ILE HG12 H 0.90 0.02 1 57 5 ILE HG13 H 1.52 0.02 1 58 5 ILE HD1 H 0.74 0.02 1 59 5 ILE CD1 C 12.68 0.5 1 60 6 ILE N N 125.80 0.5 1 61 6 ILE H H 8.82 0.02 1 62 6 ILE CA C 61.28 0.5 1 63 6 ILE HA H 4.35 0.02 1 64 6 ILE CB C 38.58 0.5 1 65 6 ILE HB H 1.90 0.02 1 66 6 ILE HG2 H 0.91 0.02 1 67 6 ILE CG2 C 17.88 0.5 1 68 6 ILE CG1 C 27.28 0.5 1 69 6 ILE HG12 H 1.04 0.02 1 70 6 ILE HG13 H 1.36 0.02 1 71 6 ILE HD1 H 0.78 0.02 1 72 6 ILE CD1 C 12.48 0.5 1 73 7 LYS N N 121.30 0.5 1 74 7 LYS H H 7.82 0.02 1 75 7 LYS CA C 56.98 0.5 1 76 7 LYS HA H 4.46 0.02 1 77 7 LYS CB C 36.38 0.5 1 78 7 LYS HB2 H 1.87 0.02 1 79 7 LYS HB3 H 1.94 0.02 1 80 7 LYS CG C 25.28 0.5 1 81 7 LYS HG2 H 1.46 0.02 1 82 7 LYS HG3 H 1.46 0.02 1 83 7 LYS CD C 29.38 0.5 1 84 7 LYS HD2 H 1.74 0.02 1 85 7 LYS HD3 H 1.74 0.02 1 86 7 LYS CE C 41.98 0.5 1 87 7 LYS HE2 H 2.96 0.02 1 88 7 LYS HE3 H 2.96 0.02 1 89 8 ASP N N 126.30 0.5 1 90 8 ASP H H 8.47 0.02 1 91 8 ASP CA C 52.98 0.5 1 92 8 ASP HA H 4.93 0.02 1 93 8 ASP CB C 41.88 0.5 1 94 8 ASP HB2 H 2.29 0.02 1 95 8 ASP HB3 H 2.77 0.02 1 96 9 LYS N N 124.70 0.5 1 97 9 LYS H H 8.68 0.02 1 98 9 LYS CA C 53.98 0.5 1 99 9 LYS HA H 4.76 0.02 1 100 9 LYS CB C 36.08 0.5 1 101 9 LYS HB2 H 1.72 0.02 1 102 9 LYS HB3 H 1.92 0.02 1 103 9 LYS CG C 24.68 0.5 1 104 9 LYS HG2 H 1.39 0.02 2 105 9 LYS HG3 H 1.43 0.02 2 106 9 LYS CD C 29.48 0.5 1 107 9 LYS HD2 H 1.74 0.02 1 108 9 LYS HD3 H 1.74 0.02 1 109 9 LYS CE C 41.98 0.5 1 110 9 LYS HE2 H 2.96 0.02 1 111 9 LYS HE3 H 2.96 0.02 1 112 10 LYS N N 126.20 0.5 1 113 10 LYS H H 8.91 0.02 1 114 10 LYS CA C 56.98 0.5 1 115 10 LYS HA H 4.31 0.02 1 116 10 LYS CB C 33.08 0.5 1 117 10 LYS HB2 H 1.75 0.02 2 118 10 LYS HB3 H 1.80 0.02 2 119 10 LYS CG C 25.78 0.5 1 120 10 LYS HG2 H 1.25 0.02 2 121 10 LYS HG3 H 1.38 0.02 2 122 10 LYS CD C 29.28 0.5 1 123 10 LYS HD2 H 1.61 0.02 1 124 10 LYS HD3 H 1.61 0.02 1 125 10 LYS CE C 41.98 0.5 1 126 10 LYS HE2 H 2.88 0.02 1 127 10 LYS HE3 H 2.88 0.02 1 128 11 ASN N N 123.80 0.5 1 129 11 ASN H H 9.08 0.02 1 130 11 ASN CA C 49.58 0.5 1 131 11 ASN HA H 5.21 0.02 1 132 11 ASN CB C 38.88 0.5 1 133 11 ASN HB2 H 2.42 0.02 1 134 11 ASN HB3 H 3.10 0.02 1 135 11 ASN ND2 N 114.40 0.5 1 136 11 ASN HD21 H 8.58 0.02 1 137 11 ASN HD22 H 7.10 0.02 1 138 12 PRO CD C 50.98 0.5 1 139 12 PRO CA C 63.98 0.5 1 140 12 PRO HA H 4.42 0.02 1 141 12 PRO CB C 32.38 0.5 1 142 12 PRO HB2 H 2.06 0.02 1 143 12 PRO HB3 H 2.36 0.02 1 144 12 PRO CG C 27.18 0.5 1 145 12 PRO HG2 H 2.03 0.02 2 146 12 PRO HG3 H 2.06 0.02 2 147 12 PRO HD2 H 3.80 0.02 1 148 12 PRO HD3 H 3.99 0.02 1 149 13 LEU N N 117.90 0.5 1 150 13 LEU H H 7.59 0.02 1 151 13 LEU CA C 57.18 0.5 1 152 13 LEU HA H 4.24 0.02 1 153 13 LEU CB C 41.88 0.5 1 154 13 LEU HB2 H 1.62 0.02 1 155 13 LEU HB3 H 1.78 0.02 1 156 13 LEU CG C 27.18 0.5 1 157 13 LEU HG H 1.62 0.02 1 158 13 LEU HD1 H 0.89 0.02 2 159 13 LEU HD2 H 0.95 0.02 2 160 13 LEU CD1 C 23.68 0.5 2 161 13 LEU CD2 C 24.48 0.5 2 162 14 LEU N N 115.00 0.5 1 163 14 LEU H H 6.70 0.02 1 164 14 LEU CA C 53.28 0.5 1 165 14 LEU HA H 4.44 0.02 1 166 14 LEU CB C 41.48 0.5 1 167 14 LEU HB2 H 1.09 0.02 1 168 14 LEU HB3 H 1.78 0.02 1 169 14 LEU CG C 26.88 0.5 1 170 14 LEU HG H 1.47 0.02 1 171 14 LEU HD1 H 0.81 0.02 1 172 14 LEU HD2 H 0.85 0.02 1 173 14 LEU CD1 C 22.18 0.5 1 174 14 LEU CD2 C 25.28 0.5 1 175 15 ASN N N 110.90 0.5 1 176 15 ASN H H 7.46 0.02 1 177 15 ASN CA C 54.98 0.5 1 178 15 ASN HA H 4.23 0.02 1 179 15 ASN CB C 37.98 0.5 1 180 15 ASN HB2 H 2.89 0.02 2 181 15 ASN HB3 H 2.92 0.02 2 182 15 ASN ND2 N 110.70 0.5 1 183 15 ASN HD21 H 7.79 0.02 1 184 15 ASN HD22 H 6.75 0.02 1 185 16 ARG N N 109.00 0.5 1 186 16 ARG H H 7.56 0.02 1 187 16 ARG CA C 53.18 0.5 1 188 16 ARG HA H 5.06 0.02 1 189 16 ARG CB C 32.08 0.5 1 190 16 ARG HB2 H 0.66 0.02 1 191 16 ARG HB3 H 1.05 0.02 1 192 16 ARG CG C 25.38 0.5 1 193 16 ARG HG2 H 1.00 0.02 2 194 16 ARG HG3 H 1.29 0.02 2 195 16 ARG CD C 44.78 0.5 1 196 16 ARG HD2 H 2.20 0.02 2 197 16 ARG HD3 H 2.83 0.02 2 198 16 ARG NE N 85.30 0.5 1 199 16 ARG HE H 8.72 0.02 1 200 17 ARG N N 120.60 0.5 1 201 17 ARG H H 8.69 0.02 1 202 17 ARG CA C 54.68 0.5 1 203 17 ARG HA H 4.90 0.02 1 204 17 ARG CB C 33.88 0.5 1 205 17 ARG HB2 H 1.30 0.02 1 206 17 ARG HB3 H 1.98 0.02 1 207 17 ARG CG C 25.78 0.5 1 208 17 ARG HG2 H 1.58 0.02 2 209 17 ARG HG3 H 1.65 0.02 2 210 17 ARG CD C 45.38 0.5 1 211 17 ARG HD2 H 2.97 0.02 2 212 17 ARG HD3 H 3.17 0.02 2 213 17 ARG NE N 81.90 0.5 1 214 17 ARG HE H 8.68 0.02 1 215 18 GLU N N 123.60 0.5 1 216 18 GLU H H 9.26 0.02 1 217 18 GLU CA C 55.38 0.5 1 218 18 GLU HA H 4.60 0.02 1 219 18 GLU CB C 30.18 0.5 1 220 18 GLU HB2 H 2.07 0.02 1 221 18 GLU HB3 H 2.18 0.02 1 222 18 GLU CG C 37.08 0.5 1 223 18 GLU HG2 H 2.12 0.02 2 224 18 GLU HG3 H 2.22 0.02 2 225 19 LEU N N 126.00 0.5 1 226 19 LEU H H 9.22 0.02 1 227 19 LEU CA C 53.98 0.5 1 228 19 LEU HA H 5.55 0.02 1 229 19 LEU CB C 44.98 0.5 1 230 19 LEU HB2 H 1.31 0.02 1 231 19 LEU HB3 H 1.68 0.02 1 232 19 LEU CG C 27.68 0.5 1 233 19 LEU HG H 1.48 0.02 1 234 19 LEU HD1 H 0.58 0.02 1 235 19 LEU HD2 H 0.79 0.02 1 236 19 LEU CD1 C 27.08 0.5 1 237 19 LEU CD2 C 26.28 0.5 1 238 20 ASP N N 122.60 0.5 1 239 20 ASP H H 8.92 0.02 1 240 20 ASP CA C 53.28 0.5 1 241 20 ASP HA H 5.60 0.02 1 242 20 ASP CB C 42.88 0.5 1 243 20 ASP HB2 H 2.61 0.02 1 244 20 ASP HB3 H 2.61 0.02 1 245 21 PHE N N 118.70 0.5 1 246 21 PHE H H 8.47 0.02 1 247 21 PHE CA C 55.38 0.5 1 248 21 PHE HA H 5.69 0.02 1 249 21 PHE CB C 42.78 0.5 1 250 21 PHE HB2 H 2.68 0.02 1 251 21 PHE HB3 H 3.00 0.02 1 252 21 PHE HD1 H 6.78 0.02 1 253 21 PHE HD2 H 6.78 0.02 1 254 21 PHE HE1 H 6.91 0.02 1 255 21 PHE HE2 H 6.91 0.02 1 256 21 PHE CD1 C 131.88 0.5 1 257 21 PHE CE1 C 129.78 0.5 1 258 21 PHE CZ C 128.08 0.5 1 259 21 PHE HZ H 6.86 0.02 1 260 21 PHE CE2 C 129.78 0.5 1 261 21 PHE CD2 C 131.88 0.5 1 262 22 ILE N N 120.30 0.5 1 263 22 ILE H H 9.30 0.02 1 264 22 ILE CA C 59.38 0.5 1 265 22 ILE HA H 5.07 0.02 1 266 22 ILE CB C 41.68 0.5 1 267 22 ILE HB H 1.77 0.02 1 268 22 ILE HG2 H 0.90 0.02 1 269 22 ILE CG2 C 17.88 0.5 1 270 22 ILE CG1 C 27.68 0.5 1 271 22 ILE HG12 H 1.12 0.02 1 272 22 ILE HG13 H 1.55 0.02 1 273 22 ILE HD1 H 0.85 0.02 1 274 22 ILE CD1 C 13.28 0.5 1 275 23 VAL N N 125.60 0.5 1 276 23 VAL H H 9.29 0.02 1 277 23 VAL CA C 59.98 0.5 1 278 23 VAL HA H 5.04 0.02 1 279 23 VAL CB C 34.48 0.5 1 280 23 VAL HB H 2.16 0.02 1 281 23 VAL HG1 H 1.06 0.02 1 282 23 VAL HG2 H 1.07 0.02 1 283 23 VAL CG1 C 22.08 0.5 1 284 23 VAL CG2 C 22.18 0.5 1 285 24 LYS N N 127.20 0.5 1 286 24 LYS H H 9.20 0.02 1 287 24 LYS CA C 55.38 0.5 1 288 24 LYS HA H 4.93 0.02 1 289 24 LYS CB C 34.78 0.5 1 290 24 LYS HB2 H 1.75 0.02 1 291 24 LYS HB3 H 1.97 0.02 1 292 24 LYS CG C 25.08 0.5 1 293 24 LYS HG2 H 1.45 0.02 2 294 24 LYS HG3 H 1.48 0.02 2 295 24 LYS CD C 28.98 0.5 1 296 24 LYS HD2 H 1.67 0.02 2 297 24 LYS HD3 H 1.72 0.02 2 298 24 LYS CE C 41.98 0.5 1 299 24 LYS HE2 H 2.94 0.02 1 300 24 LYS HE3 H 2.94 0.02 1 301 25 TYR N N 119.40 0.5 1 302 25 TYR H H 7.41 0.02 1 303 25 TYR CA C 55.78 0.5 1 304 25 TYR HA H 4.93 0.02 1 305 25 TYR CB C 39.38 0.5 1 306 25 TYR HB2 H 2.80 0.02 1 307 25 TYR HB3 H 3.14 0.02 1 308 25 TYR HD1 H 6.57 0.02 1 309 25 TYR HD2 H 6.57 0.02 1 310 25 TYR HE1 H 6.66 0.02 1 311 25 TYR HE2 H 6.66 0.02 1 312 25 TYR CD1 C 133.58 0.5 1 313 25 TYR CE1 C 117.78 0.5 1 314 25 TYR CE2 C 117.78 0.5 1 315 25 TYR CD2 C 133.58 0.5 1 316 26 GLU N N 118.20 0.5 1 317 26 GLU H H 8.52 0.02 1 318 26 GLU CA C 55.48 0.5 1 319 26 GLU HA H 4.50 0.02 1 320 26 GLU CB C 31.28 0.5 1 321 26 GLU HB2 H 1.94 0.02 1 322 26 GLU HB3 H 2.05 0.02 1 323 26 GLU CG C 36.08 0.5 1 324 26 GLU HG2 H 2.24 0.02 1 325 26 GLU HG3 H 2.24 0.02 1 326 27 GLY N N 111.60 0.5 1 327 27 GLY H H 8.62 0.02 1 328 27 GLY CA C 45.58 0.5 1 329 27 GLY HA2 H 4.17 0.02 1 330 27 GLY HA3 H 3.86 0.02 1 331 28 SER N N 118.80 0.5 1 332 28 SER H H 8.29 0.02 1 333 28 SER CA C 58.48 0.5 1 334 28 SER HA H 4.45 0.02 1 335 28 SER CB C 64.08 0.5 1 336 28 SER HB2 H 3.86 0.02 1 337 28 SER HB3 H 3.77 0.02 1 338 29 THR N N 119.00 0.5 1 339 29 THR H H 8.23 0.02 1 340 29 THR CA C 60.88 0.5 1 341 29 THR HA H 3.35 0.02 1 342 29 THR CB C 69.88 0.5 1 343 29 THR HB H 3.75 0.02 1 344 29 THR HG2 H 1.08 0.02 1 345 29 THR CG2 C 21.38 0.5 1 346 30 PRO CD C 49.88 0.5 1 347 30 PRO CA C 61.98 0.5 1 348 30 PRO HA H 4.35 0.02 1 349 30 PRO CB C 32.68 0.5 1 350 30 PRO HB2 H 1.65 0.02 1 351 30 PRO HB3 H 2.18 0.02 1 352 30 PRO CG C 27.38 0.5 1 353 30 PRO HG2 H 1.53 0.02 2 354 30 PRO HG3 H 1.61 0.02 2 355 30 PRO HD2 H 2.57 0.02 2 356 30 PRO HD3 H 2.67 0.02 2 357 31 SER N N 117.50 0.5 1 358 31 SER H H 8.88 0.02 1 359 31 SER CA C 56.88 0.5 1 360 31 SER HA H 4.38 0.02 1 361 31 SER CB C 65.18 0.5 1 362 31 SER HB2 H 3.99 0.02 1 363 31 SER HB3 H 4.28 0.02 1 364 32 ARG N N 122.10 0.5 1 365 32 ARG H H 8.89 0.02 1 366 32 ARG CA C 60.18 0.5 1 367 32 ARG HA H 3.75 0.02 1 368 32 ARG CB C 29.98 0.5 1 369 32 ARG HB2 H 1.83 0.02 2 370 32 ARG HB3 H 1.94 0.02 2 371 32 ARG CG C 28.18 0.5 1 372 32 ARG HG2 H 1.62 0.02 1 373 32 ARG HG3 H 1.62 0.02 1 374 32 ARG CD C 43.58 0.5 1 375 32 ARG HD2 H 3.25 0.02 1 376 32 ARG HD3 H 3.25 0.02 1 377 32 ARG NE N 84.00 0.5 1 378 32 ARG HE H 7.38 0.02 1 379 33 ASN N N 116.30 0.5 1 380 33 ASN H H 8.48 0.02 1 381 33 ASN CA C 56.18 0.5 1 382 33 ASN HA H 4.38 0.02 1 383 33 ASN CB C 38.18 0.5 1 384 33 ASN HB2 H 2.70 0.02 1 385 33 ASN HB3 H 2.70 0.02 1 386 33 ASN ND2 N 113.30 0.5 1 387 33 ASN HD21 H 7.68 0.02 1 388 33 ASN HD22 H 7.03 0.02 1 389 34 ASP N N 121.50 0.5 1 390 34 ASP H H 7.90 0.02 1 391 34 ASP CA C 57.58 0.5 1 392 34 ASP HA H 4.39 0.02 1 393 34 ASP CB C 40.18 0.5 1 394 34 ASP HB2 H 2.49 0.02 1 395 34 ASP HB3 H 2.88 0.02 1 396 35 VAL N N 120.80 0.5 1 397 35 VAL H H 7.98 0.02 1 398 35 VAL CA C 66.58 0.5 1 399 35 VAL HA H 3.38 0.02 1 400 35 VAL CB C 31.68 0.5 1 401 35 VAL HB H 2.08 0.02 1 402 35 VAL HG1 H 0.77 0.02 1 403 35 VAL HG2 H 0.96 0.02 1 404 35 VAL CG1 C 22.18 0.5 1 405 35 VAL CG2 C 23.28 0.5 1 406 36 ARG N N 119.90 0.5 1 407 36 ARG H H 8.47 0.02 1 408 36 ARG CA C 60.38 0.5 1 409 36 ARG HA H 3.53 0.02 1 410 36 ARG CB C 30.78 0.5 1 411 36 ARG HB2 H 1.85 0.02 1 412 36 ARG HB3 H 2.05 0.02 1 413 36 ARG CG C 27.78 0.5 1 414 36 ARG HG2 H 1.51 0.02 2 415 36 ARG HG3 H 1.56 0.02 2 416 36 ARG CD C 43.78 0.5 1 417 36 ARG HD2 H 3.24 0.02 2 418 36 ARG HD3 H 3.35 0.02 2 419 36 ARG NE N 82.80 0.5 1 420 36 ARG HE H 6.88 0.02 1 421 37 ASN N N 115.40 0.5 1 422 37 ASN H H 8.09 0.02 1 423 37 ASN CA C 56.18 0.5 1 424 37 ASN HA H 4.26 0.02 1 425 37 ASN CB C 38.48 0.5 1 426 37 ASN HB2 H 2.72 0.02 1 427 37 ASN HB3 H 2.84 0.02 1 428 37 ASN ND2 N 111.20 0.5 1 429 37 ASN HD21 H 7.55 0.02 1 430 37 ASN HD22 H 6.72 0.02 1 431 38 LYS N N 120.70 0.5 1 432 38 LYS H H 7.62 0.02 1 433 38 LYS CA C 58.28 0.5 1 434 38 LYS HA H 4.15 0.02 1 435 38 LYS CB C 32.08 0.5 1 436 38 LYS HB2 H 1.83 0.02 1 437 38 LYS HB3 H 1.91 0.02 1 438 38 LYS CG C 25.38 0.5 1 439 38 LYS HG2 H 1.37 0.02 1 440 38 LYS HG3 H 1.37 0.02 1 441 38 LYS CD C 28.48 0.5 1 442 38 LYS HD2 H 1.63 0.02 2 443 38 LYS HD3 H 1.83 0.02 2 444 38 LYS CE C 42.48 0.5 1 445 38 LYS HE2 H 3.04 0.02 1 446 38 LYS HE3 H 3.04 0.02 1 447 39 LEU N N 120.60 0.5 1 448 39 LEU H H 8.62 0.02 1 449 39 LEU CA C 57.48 0.5 1 450 39 LEU HA H 3.89 0.02 1 451 39 LEU CB C 41.68 0.5 1 452 39 LEU HB2 H 1.08 0.02 2 453 39 LEU HB3 H 1.39 0.02 2 454 39 LEU CG C 26.38 0.5 1 455 39 LEU HG H 1.19 0.02 1 456 39 LEU HD1 H 0.00 0.02 2 457 39 LEU HD2 H 0.27 0.02 2 458 39 LEU CD1 C 25.38 0.5 2 459 39 LEU CD2 C 23.58 0.5 2 460 40 ALA N N 119.50 0.5 1 461 40 ALA H H 8.28 0.02 1 462 40 ALA CA C 56.28 0.5 1 463 40 ALA HA H 3.70 0.02 1 464 40 ALA HB H 1.46 0.02 1 465 40 ALA CB C 17.58 0.5 1 466 41 ALA N N 118.20 0.5 1 467 41 ALA H H 7.39 0.02 1 468 41 ALA CA C 54.78 0.5 1 469 41 ALA HA H 4.21 0.02 1 470 41 ALA HB H 1.53 0.02 1 471 41 ALA CB C 18.18 0.5 1 472 42 MET N N 118.60 0.5 1 473 42 MET H H 8.16 0.02 1 474 42 MET CA C 58.78 0.5 1 475 42 MET HA H 4.04 0.02 1 476 42 MET CB C 33.48 0.5 1 477 42 MET HB2 H 2.17 0.02 1 478 42 MET HB3 H 2.17 0.02 1 479 42 MET CG C 31.68 0.5 1 480 42 MET HG2 H 2.64 0.02 1 481 42 MET HG3 H 2.64 0.02 1 482 42 MET HE H 2.08 0.02 1 483 42 MET CE C 16.48 0.5 1 484 43 LEU N N 116.50 0.5 1 485 43 LEU H H 7.72 0.02 1 486 43 LEU CA C 54.28 0.5 1 487 43 LEU HA H 4.19 0.02 1 488 43 LEU CB C 42.78 0.5 1 489 43 LEU HB2 H 1.42 0.02 1 490 43 LEU HB3 H 1.58 0.02 1 491 43 LEU CG C 26.58 0.5 1 492 43 LEU HG H 1.69 0.02 1 493 43 LEU HD1 H 0.58 0.02 1 494 43 LEU HD2 H 0.68 0.02 1 495 43 LEU CD1 C 27.08 0.5 1 496 43 LEU CD2 C 21.98 0.5 1 497 44 ASN N N 118.20 0.5 1 498 44 ASN H H 7.93 0.02 1 499 44 ASN CA C 54.18 0.5 1 500 44 ASN HA H 4.28 0.02 1 501 44 ASN CB C 37.38 0.5 1 502 44 ASN HB2 H 2.67 0.02 2 503 44 ASN HB3 H 3.12 0.02 2 504 44 ASN ND2 N 111.70 0.5 1 505 44 ASN HD21 H 7.47 0.02 2 506 44 ASN HD22 H 6.76 0.02 2 507 45 ALA N N 120.50 0.5 1 508 45 ALA H H 8.16 0.02 1 509 45 ALA CA C 49.08 0.5 1 510 45 ALA HA H 4.94 0.02 1 511 45 ALA HB H 1.14 0.02 1 512 45 ALA CB C 22.58 0.5 1 513 46 PRO CD C 50.98 0.5 1 514 46 PRO CA C 62.18 0.5 1 515 46 PRO HA H 4.38 0.02 1 516 46 PRO CB C 31.98 0.5 1 517 46 PRO HB2 H 1.78 0.02 1 518 46 PRO HB3 H 2.34 0.02 1 519 46 PRO CG C 28.18 0.5 1 520 46 PRO HG2 H 1.97 0.02 2 521 46 PRO HG3 H 2.09 0.02 2 522 46 PRO HD2 H 3.53 0.02 1 523 46 PRO HD3 H 3.88 0.02 1 524 47 LEU N N 125.30 0.5 1 525 47 LEU H H 8.17 0.02 1 526 47 LEU CA C 58.38 0.5 1 527 47 LEU HA H 3.63 0.02 1 528 47 LEU CB C 42.88 0.5 1 529 47 LEU HB2 H 1.53 0.02 2 530 47 LEU HB3 H 1.57 0.02 2 531 47 LEU CG C 27.08 0.5 1 532 47 LEU HG H 1.58 0.02 1 533 47 LEU HD1 H 0.86 0.02 1 534 47 LEU HD2 H 0.86 0.02 1 535 47 LEU CD1 C 25.18 0.5 1 536 47 LEU CD2 C 25.08 0.5 1 537 48 GLU N N 112.60 0.5 1 538 48 GLU H H 8.85 0.02 1 539 48 GLU CA C 58.58 0.5 1 540 48 GLU HA H 3.95 0.02 1 541 48 GLU CB C 28.88 0.5 1 542 48 GLU HB2 H 1.96 0.02 1 543 48 GLU HB3 H 1.96 0.02 1 544 48 GLU CG C 36.08 0.5 1 545 48 GLU HG2 H 2.23 0.02 1 546 48 GLU HG3 H 2.23 0.02 1 547 49 LEU N N 115.60 0.5 1 548 49 LEU H H 7.11 0.02 1 549 49 LEU CA C 54.18 0.5 1 550 49 LEU HA H 4.74 0.02 1 551 49 LEU CB C 40.98 0.5 1 552 49 LEU HB2 H 1.54 0.02 1 553 49 LEU HB3 H 2.02 0.02 1 554 49 LEU CG C 27.38 0.5 1 555 49 LEU HG H 1.45 0.02 1 556 49 LEU HD1 H 0.60 0.02 1 557 49 LEU HD2 H 0.78 0.02 1 558 49 LEU CD1 C 22.08 0.5 1 559 49 LEU CD2 C 25.48 0.5 1 560 50 LEU N N 121.30 0.5 1 561 50 LEU H H 7.50 0.02 1 562 50 LEU CA C 53.68 0.5 1 563 50 LEU HA H 5.10 0.02 1 564 50 LEU CB C 44.58 0.5 1 565 50 LEU HB2 H 1.11 0.02 2 566 50 LEU HB3 H 1.95 0.02 2 567 50 LEU CG C 27.78 0.5 1 568 50 LEU HG H 1.25 0.02 1 569 50 LEU HD1 H 0.61 0.02 2 570 50 LEU HD2 H 0.72 0.02 2 571 50 LEU CD1 C 24.18 0.5 2 572 50 LEU CD2 C 27.48 0.5 2 573 51 VAL N N 126.60 0.5 1 574 51 VAL H H 9.40 0.02 1 575 51 VAL CA C 60.68 0.5 1 576 51 VAL HA H 4.34 0.02 1 577 51 VAL CB C 35.08 0.5 1 578 51 VAL HB H 2.06 0.02 1 579 51 VAL HG1 H 0.89 0.02 1 580 51 VAL HG2 H 0.99 0.02 1 581 51 VAL CG1 C 21.18 0.5 1 582 51 VAL CG2 C 21.28 0.5 1 583 52 ILE N N 126.70 0.5 1 584 52 ILE H H 9.12 0.02 1 585 52 ILE CA C 60.08 0.5 1 586 52 ILE HA H 4.28 0.02 1 587 52 ILE CB C 36.28 0.5 1 588 52 ILE HB H 2.06 0.02 1 589 52 ILE HG2 H 0.89 0.02 1 590 52 ILE CG2 C 17.78 0.5 1 591 52 ILE CG1 C 27.68 0.5 1 592 52 ILE HG12 H 1.25 0.02 1 593 52 ILE HG13 H 1.45 0.02 1 594 52 ILE HD1 H 0.70 0.02 1 595 52 ILE CD1 C 12.08 0.5 1 596 53 GLN N N 129.40 0.5 1 597 53 GLN H H 8.81 0.02 1 598 53 GLN CA C 57.28 0.5 1 599 53 GLN HA H 4.34 0.02 1 600 53 GLN CB C 30.78 0.5 1 601 53 GLN HB2 H 1.93 0.02 1 602 53 GLN HB3 H 2.04 0.02 1 603 53 GLN CG C 33.58 0.5 1 604 53 GLN HG2 H 2.43 0.02 2 605 53 GLN HG3 H 2.72 0.02 2 606 53 GLN NE2 N 111.90 0.5 1 607 53 GLN HE21 H 7.52 0.02 1 608 53 GLN HE22 H 6.86 0.02 1 609 54 ARG N N 114.70 0.5 1 610 54 ARG H H 7.75 0.02 1 611 54 ARG CA C 55.38 0.5 1 612 54 ARG HA H 4.72 0.02 1 613 54 ARG CB C 33.48 0.5 1 614 54 ARG HB2 H 1.81 0.02 1 615 54 ARG HB3 H 1.90 0.02 1 616 54 ARG CG C 27.68 0.5 1 617 54 ARG HG2 H 1.51 0.02 2 618 54 ARG HG3 H 1.61 0.02 2 619 54 ARG CD C 43.48 0.5 1 620 54 ARG HD2 H 3.18 0.02 1 621 54 ARG HD3 H 3.18 0.02 1 622 54 ARG NE N 84.30 0.5 1 623 54 ARG HE H 7.29 0.02 1 624 55 ILE N N 121.70 0.5 1 625 55 ILE H H 8.41 0.02 1 626 55 ILE CA C 61.18 0.5 1 627 55 ILE HA H 4.53 0.02 1 628 55 ILE CB C 40.28 0.5 1 629 55 ILE HB H 1.78 0.02 1 630 55 ILE HG2 H 0.78 0.02 1 631 55 ILE CG2 C 17.38 0.5 1 632 55 ILE CG1 C 27.98 0.5 1 633 55 ILE HG12 H 1.02 0.02 1 634 55 ILE HG13 H 1.48 0.02 1 635 55 ILE HD1 H 0.90 0.02 1 636 55 ILE CD1 C 13.98 0.5 1 637 56 LYS N N 128.30 0.5 1 638 56 LYS H H 9.02 0.02 1 639 56 LYS CA C 54.88 0.5 1 640 56 LYS HA H 4.78 0.02 1 641 56 LYS CB C 35.18 0.5 1 642 56 LYS HB2 H 1.71 0.02 2 643 56 LYS HB3 H 1.87 0.02 2 644 56 LYS CG C 25.08 0.5 1 645 56 LYS HG2 H 1.38 0.02 2 646 56 LYS HG3 H 1.42 0.02 2 647 56 LYS CD C 29.08 0.5 1 648 56 LYS HD2 H 1.71 0.02 1 649 56 LYS HD3 H 1.71 0.02 1 650 56 LYS CE C 42.08 0.5 1 651 56 LYS HE2 H 2.97 0.02 1 652 56 LYS HE3 H 2.97 0.02 1 653 57 THR N N 123.50 0.5 1 654 57 THR H H 8.85 0.02 1 655 57 THR CA C 62.58 0.5 1 656 57 THR HA H 4.56 0.02 1 657 57 THR CB C 70.18 0.5 1 658 57 THR HB H 3.98 0.02 1 659 57 THR HG2 H 1.17 0.02 1 660 57 THR CG2 C 22.08 0.5 1 661 58 GLU N N 126.90 0.5 1 662 58 GLU H H 8.84 0.02 1 663 58 GLU CA C 55.08 0.5 1 664 58 GLU HA H 4.53 0.02 1 665 58 GLU CB C 30.28 0.5 1 666 58 GLU HB2 H 1.94 0.02 1 667 58 GLU HB3 H 2.05 0.02 1 668 58 GLU CG C 35.48 0.5 1 669 58 GLU HG2 H 2.22 0.02 2 670 58 GLU HG3 H 2.28 0.02 2 671 59 TYR N N 124.30 0.5 1 672 59 TYR H H 8.49 0.02 1 673 59 TYR CA C 60.58 0.5 1 674 59 TYR HA H 4.19 0.02 1 675 59 TYR CB C 38.18 0.5 1 676 59 TYR HB2 H 2.94 0.02 1 677 59 TYR HB3 H 3.07 0.02 1 678 59 TYR HD1 H 7.14 0.02 1 679 59 TYR HD2 H 7.14 0.02 1 680 59 TYR HE1 H 6.86 0.02 1 681 59 TYR HE2 H 6.86 0.02 1 682 59 TYR CD1 C 132.48 0.5 1 683 59 TYR CE1 C 117.88 0.5 1 684 59 TYR CE2 C 117.88 0.5 1 685 59 TYR CD2 C 132.48 0.5 1 686 60 GLY N N 113.10 0.5 1 687 60 GLY H H 8.56 0.02 1 688 60 GLY CA C 45.58 0.5 1 689 60 GLY HA2 H 3.91 0.02 2 690 60 GLY HA3 H 3.56 0.02 2 691 61 MET N N 116.90 0.5 1 692 61 MET H H 7.69 0.02 1 693 61 MET CA C 54.38 0.5 1 694 61 MET HA H 4.64 0.02 1 695 61 MET CB C 33.98 0.5 1 696 61 MET HB2 H 2.06 0.02 1 697 61 MET HB3 H 2.06 0.02 1 698 61 MET CG C 32.38 0.5 1 699 61 MET HG2 H 2.38 0.02 2 700 61 MET HG3 H 2.59 0.02 2 701 61 MET HE H 2.05 0.02 1 702 61 MET CE C 17.28 0.5 1 703 62 GLN N N 119.60 0.5 1 704 62 GLN H H 8.51 0.02 1 705 62 GLN CA C 55.38 0.5 1 706 62 GLN HA H 3.87 0.02 1 707 62 GLN CB C 26.88 0.5 1 708 62 GLN HB2 H 1.79 0.02 1 709 62 GLN HB3 H 2.23 0.02 1 710 62 GLN CG C 34.88 0.5 1 711 62 GLN HG2 H 2.13 0.02 2 712 62 GLN HG3 H 2.31 0.02 2 713 62 GLN NE2 N 111.70 0.5 1 714 62 GLN HE21 H 7.34 0.02 1 715 62 GLN HE22 H 7.19 0.02 1 716 63 GLU N N 114.50 0.5 1 717 63 GLU H H 7.12 0.02 1 718 63 GLU CA C 54.58 0.5 1 719 63 GLU HA H 5.28 0.02 1 720 63 GLU CB C 33.48 0.5 1 721 63 GLU HB2 H 1.85 0.02 1 722 63 GLU HB3 H 1.85 0.02 1 723 63 GLU CG C 35.78 0.5 1 724 63 GLU HG2 H 2.10 0.02 1 725 63 GLU HG3 H 2.10 0.02 1 726 64 SER N N 117.60 0.5 1 727 64 SER H H 9.26 0.02 1 728 64 SER CA C 57.48 0.5 1 729 64 SER HA H 5.31 0.02 1 730 64 SER CB C 66.18 0.5 1 731 64 SER HB2 H 3.42 0.02 1 732 64 SER HB3 H 3.79 0.02 1 733 65 LYS N N 123.10 0.5 1 734 65 LYS H H 8.74 0.02 1 735 65 LYS CA C 55.28 0.5 1 736 65 LYS HA H 4.94 0.02 1 737 65 LYS CB C 34.88 0.5 1 738 65 LYS HB2 H 1.66 0.02 1 739 65 LYS HB3 H 1.78 0.02 1 740 65 LYS CG C 25.48 0.5 1 741 65 LYS HG2 H 1.29 0.02 2 742 65 LYS HG3 H 1.40 0.02 2 743 65 LYS CD C 29.48 0.5 1 744 65 LYS HD2 H 1.60 0.02 1 745 65 LYS HD3 H 1.60 0.02 1 746 65 LYS CE C 42.08 0.5 1 747 65 LYS HE2 H 2.86 0.02 1 748 65 LYS HE3 H 2.86 0.02 1 749 66 GLY N N 110.90 0.5 1 750 66 GLY H H 8.37 0.02 1 751 66 GLY CA C 44.58 0.5 1 752 66 GLY HA2 H 4.68 0.02 1 753 66 GLY HA3 H 2.58 0.02 1 754 67 TYR N N 120.70 0.5 1 755 67 TYR H H 8.18 0.02 1 756 67 TYR CA C 55.88 0.5 1 757 67 TYR HA H 5.74 0.02 1 758 67 TYR CB C 42.48 0.5 1 759 67 TYR HB2 H 2.68 0.02 1 760 67 TYR HB3 H 2.99 0.02 1 761 67 TYR HD1 H 7.06 0.02 1 762 67 TYR HD2 H 7.06 0.02 1 763 67 TYR HE1 H 6.62 0.02 1 764 67 TYR HE2 H 6.62 0.02 1 765 67 TYR CD1 C 132.98 0.5 1 766 67 TYR CE1 C 117.38 0.5 1 767 67 TYR CE2 C 117.38 0.5 1 768 67 TYR CD2 C 132.98 0.5 1 769 68 ALA N N 128.80 0.5 1 770 68 ALA H H 9.51 0.02 1 771 68 ALA CA C 49.58 0.5 1 772 68 ALA HA H 5.34 0.02 1 773 68 ALA HB H 1.29 0.02 1 774 68 ALA CB C 25.08 0.5 1 775 69 LYS N N 117.90 0.5 1 776 69 LYS H H 8.94 0.02 1 777 69 LYS CA C 53.78 0.5 1 778 69 LYS HA H 5.05 0.02 1 779 69 LYS CB C 37.08 0.5 1 780 69 LYS HB2 H 1.23 0.02 1 781 69 LYS HB3 H 1.48 0.02 1 782 69 LYS CG C 24.68 0.5 1 783 69 LYS HG2 H 0.89 0.02 2 784 69 LYS HG3 H 1.37 0.02 2 785 69 LYS CD C 28.98 0.5 1 786 69 LYS HD2 H 1.42 0.02 1 787 69 LYS HD3 H 1.42 0.02 1 788 69 LYS CE C 41.48 0.5 1 789 69 LYS HE2 H 2.72 0.02 1 790 69 LYS HE3 H 2.72 0.02 1 791 70 LEU N N 123.10 0.5 1 792 70 LEU H H 8.86 0.02 1 793 70 LEU CA C 52.68 0.5 1 794 70 LEU HA H 5.34 0.02 1 795 70 LEU CB C 45.18 0.5 1 796 70 LEU HB2 H 0.93 0.02 1 797 70 LEU HB3 H 1.59 0.02 1 798 70 LEU CG C 27.58 0.5 1 799 70 LEU HG H 1.38 0.02 1 800 70 LEU HD1 H 0.76 0.02 1 801 70 LEU HD2 H 0.77 0.02 1 802 70 LEU CD1 C 26.88 0.5 1 803 70 LEU CD2 C 23.68 0.5 1 804 71 TYR N N 129.20 0.5 1 805 71 TYR H H 9.23 0.02 1 806 71 TYR CA C 59.88 0.5 1 807 71 TYR HA H 4.62 0.02 1 808 71 TYR CB C 40.98 0.5 1 809 71 TYR HB2 H 2.94 0.02 1 810 71 TYR HB3 H 3.29 0.02 1 811 71 TYR HD1 H 7.29 0.02 1 812 71 TYR HD2 H 7.29 0.02 1 813 71 TYR HE1 H 6.73 0.02 1 814 71 TYR HE2 H 6.73 0.02 1 815 71 TYR CD1 C 133.28 0.5 1 816 71 TYR CE1 C 118.88 0.5 1 817 71 TYR CE2 C 118.88 0.5 1 818 71 TYR CD2 C 133.28 0.5 1 819 72 GLU N N 115.30 0.5 1 820 72 GLU H H 8.67 0.02 1 821 72 GLU CA C 56.98 0.5 1 822 72 GLU HA H 4.31 0.02 1 823 72 GLU CB C 31.28 0.5 1 824 72 GLU HB2 H 1.99 0.02 1 825 72 GLU HB3 H 2.13 0.02 1 826 72 GLU CG C 36.18 0.5 1 827 72 GLU HG2 H 2.26 0.02 2 828 72 GLU HG3 H 2.31 0.02 2 829 73 ASP N N 115.10 0.5 1 830 73 ASP H H 7.64 0.02 1 831 73 ASP CA C 53.48 0.5 1 832 73 ASP HA H 4.76 0.02 1 833 73 ASP CB C 44.78 0.5 1 834 73 ASP HB2 H 2.80 0.02 1 835 73 ASP HB3 H 2.74 0.02 1 836 74 ALA N N 125.90 0.5 1 837 74 ALA H H 9.10 0.02 1 838 74 ALA CA C 54.98 0.5 1 839 74 ALA HA H 3.82 0.02 1 840 74 ALA HB H 1.38 0.02 1 841 74 ALA CB C 18.68 0.5 1 842 75 ASP N N 119.80 0.5 1 843 75 ASP H H 8.32 0.02 1 844 75 ASP CA C 57.78 0.5 1 845 75 ASP HA H 4.40 0.02 1 846 75 ASP CB C 40.28 0.5 1 847 75 ASP HB2 H 2.61 0.02 2 848 75 ASP HB3 H 2.77 0.02 2 849 76 ARG N N 122.20 0.5 1 850 76 ARG H H 8.63 0.02 1 851 76 ARG CA C 57.48 0.5 1 852 76 ARG HA H 4.06 0.02 1 853 76 ARG CB C 29.48 0.5 1 854 76 ARG HB2 H 2.00 0.02 1 855 76 ARG HB3 H 2.16 0.02 1 856 76 ARG CG C 26.88 0.5 1 857 76 ARG HG2 H 1.74 0.02 2 858 76 ARG HG3 H 2.01 0.02 2 859 76 ARG CD C 42.68 0.5 1 860 76 ARG HD2 H 3.13 0.02 2 861 76 ARG HD3 H 3.43 0.02 2 862 76 ARG NE N 85.30 0.5 1 863 76 ARG HE H 7.49 0.02 1 864 77 MET N N 117.20 0.5 1 865 77 MET H H 7.62 0.02 1 866 77 MET CA C 59.18 0.5 1 867 77 MET HA H 2.63 0.02 1 868 77 MET CB C 32.68 0.5 1 869 77 MET HB2 H 1.31 0.02 1 870 77 MET HB3 H 1.99 0.02 1 871 77 MET CG C 31.18 0.5 1 872 77 MET HG2 H 1.40 0.02 2 873 77 MET HG3 H 1.72 0.02 2 874 77 MET HE H 1.96 0.02 1 875 77 MET CE C 17.88 0.5 1 876 78 LYS N N 116.40 0.5 1 877 78 LYS H H 7.53 0.02 1 878 78 LYS CA C 59.38 0.5 1 879 78 LYS HA H 3.80 0.02 1 880 78 LYS CB C 32.28 0.5 1 881 78 LYS HB2 H 1.82 0.02 1 882 78 LYS HB3 H 1.82 0.02 1 883 78 LYS CG C 25.38 0.5 1 884 78 LYS HG2 H 1.32 0.02 2 885 78 LYS HG3 H 1.51 0.02 2 886 78 LYS CD C 29.48 0.5 1 887 78 LYS HD2 H 1.64 0.02 1 888 78 LYS HD3 H 1.64 0.02 1 889 78 LYS CE C 41.88 0.5 1 890 78 LYS HE2 H 2.89 0.02 1 891 78 LYS HE3 H 2.89 0.02 1 892 79 GLN N N 116.80 0.5 1 893 79 GLN H H 7.55 0.02 1 894 79 GLN CA C 58.38 0.5 1 895 79 GLN HA H 4.02 0.02 1 896 79 GLN CB C 29.18 0.5 1 897 79 GLN HB2 H 2.19 0.02 2 898 79 GLN HB3 H 2.31 0.02 2 899 79 GLN CG C 33.48 0.5 1 900 79 GLN HG2 H 2.30 0.02 2 901 79 GLN HG3 H 2.53 0.02 2 902 79 GLN NE2 N 111.70 0.5 1 903 79 GLN HE21 H 7.47 0.02 2 904 79 GLN HE22 H 6.80 0.02 2 905 80 VAL N N 118.30 0.5 1 906 80 VAL H H 8.21 0.02 1 907 80 VAL CA C 65.58 0.5 1 908 80 VAL HA H 3.77 0.02 1 909 80 VAL CB C 33.08 0.5 1 910 80 VAL HB H 2.16 0.02 1 911 80 VAL HG1 H 1.16 0.02 1 912 80 VAL HG2 H 1.19 0.02 1 913 80 VAL CG1 C 24.58 0.5 1 914 80 VAL CG2 C 22.78 0.5 1 915 81 GLU N N 117.00 0.5 1 916 81 GLU H H 8.59 0.02 1 917 81 GLU CA C 57.48 0.5 1 918 81 GLU HA H 4.07 0.02 1 919 81 GLU CB C 29.28 0.5 1 920 81 GLU HB2 H 1.92 0.02 2 921 81 GLU HB3 H 2.19 0.02 2 922 81 GLU CG C 36.48 0.5 1 923 81 GLU HG2 H 2.26 0.02 1 924 81 GLU HG3 H 2.26 0.02 1 925 82 GLN N N 117.20 0.5 1 926 82 GLN H H 7.77 0.02 1 927 82 GLN CA C 57.08 0.5 1 928 82 GLN HA H 4.24 0.02 1 929 82 GLN CB C 28.98 0.5 1 930 82 GLN HB2 H 2.12 0.02 1 931 82 GLN HB3 H 2.12 0.02 1 932 82 GLN CG C 34.18 0.5 1 933 82 GLN HG2 H 2.39 0.02 1 934 82 GLN HG3 H 2.39 0.02 1 935 82 GLN NE2 N 111.40 0.5 1 936 82 GLN HE21 H 7.47 0.02 1 937 82 GLN HE22 H 6.83 0.02 1 938 83 GLU N N 119.50 0.5 1 939 83 GLU H H 7.96 0.02 1 940 83 GLU CA C 57.98 0.5 1 941 83 GLU HA H 4.10 0.02 1 942 83 GLU CB C 29.38 0.5 1 943 83 GLU HB2 H 1.96 0.02 2 944 83 GLU HB3 H 2.01 0.02 2 945 83 GLU CG C 35.78 0.5 1 946 83 GLU HG2 H 2.15 0.02 2 947 83 GLU HG3 H 2.28 0.02 2 948 84 TYR N N 118.50 0.5 1 949 84 TYR H H 7.93 0.02 1 950 84 TYR CA C 58.98 0.5 1 951 84 TYR HA H 4.46 0.02 1 952 84 TYR CB C 38.48 0.5 1 953 84 TYR HB2 H 3.04 0.02 1 954 84 TYR HB3 H 3.13 0.02 1 955 84 TYR HD1 H 7.16 0.02 1 956 84 TYR HD2 H 7.16 0.02 1 957 84 TYR HE1 H 6.80 0.02 1 958 84 TYR HE2 H 6.80 0.02 1 959 84 TYR CD1 C 132.28 0.5 1 960 84 TYR CE1 C 117.98 0.5 1 961 84 TYR CE2 C 117.98 0.5 1 962 84 TYR CD2 C 132.28 0.5 1 963 85 VAL N N 120.00 0.5 1 964 85 VAL H H 7.61 0.02 1 965 85 VAL CA C 63.48 0.5 1 966 85 VAL HA H 3.88 0.02 1 967 85 VAL CB C 32.68 0.5 1 968 85 VAL HB H 2.08 0.02 1 969 85 VAL HG1 H 0.90 0.02 2 970 85 VAL HG2 H 0.95 0.02 2 971 85 VAL CG1 C 21.28 0.5 2 972 85 VAL CG2 C 21.38 0.5 2 973 86 LEU N N 123.20 0.5 1 974 86 LEU H H 7.99 0.02 1 975 86 LEU CA C 55.78 0.5 1 976 86 LEU HA H 4.24 0.02 1 977 86 LEU CB C 42.28 0.5 1 978 86 LEU HB2 H 1.56 0.02 2 979 86 LEU HB3 H 1.69 0.02 2 980 86 LEU CG C 27.28 0.5 1 981 86 LEU HG H 1.61 0.02 1 982 86 LEU HD1 H 0.85 0.02 2 983 86 LEU HD2 H 0.91 0.02 2 984 86 LEU CD1 C 23.68 0.5 2 985 86 LEU CD2 C 25.08 0.5 2 986 87 LYS N N 121.10 0.5 1 987 87 LYS H H 8.08 0.02 1 988 87 LYS CA C 56.68 0.5 1 989 87 LYS HA H 4.25 0.02 1 990 87 LYS CB C 32.78 0.5 1 991 87 LYS HB2 H 1.77 0.02 1 992 87 LYS HB3 H 1.83 0.02 1 993 87 LYS CG C 25.08 0.5 1 994 87 LYS HG2 H 1.38 0.02 2 995 87 LYS HG3 H 1.46 0.02 2 996 87 LYS CD C 29.08 0.5 1 997 87 LYS HD2 H 1.65 0.02 1 998 87 LYS HD3 H 1.65 0.02 1 999 87 LYS CE C 41.88 0.5 1 1000 87 LYS HE2 H 2.96 0.02 1 1001 87 LYS HE3 H 2.96 0.02 1 1002 88 ARG N N 121.20 0.5 1 1003 88 ARG H H 8.13 0.02 1 1004 88 ARG CA C 56.78 0.5 1 1005 88 ARG HA H 4.24 0.02 1 1006 88 ARG CB C 30.78 0.5 1 1007 88 ARG HB2 H 1.74 0.02 2 1008 88 ARG HB3 H 1.81 0.02 2 1009 88 ARG CG C 27.28 0.5 1 1010 88 ARG HG2 H 1.60 0.02 1 1011 88 ARG HG3 H 1.60 0.02 1 1012 88 ARG CD C 43.48 0.5 1 1013 88 ARG HD2 H 3.15 0.02 1 1014 88 ARG HD3 H 3.15 0.02 1 1015 88 ARG NE N 84.60 0.5 1 1016 88 ARG HE H 7.21 0.02 1 1017 89 ASN N N 119.00 0.5 1 1018 89 ASN H H 8.34 0.02 1 1019 89 ASN CA C 53.18 0.5 1 1020 89 ASN HA H 4.65 0.02 1 1021 89 ASN CB C 38.88 0.5 1 1022 89 ASN HB2 H 2.72 0.02 1 1023 89 ASN HB3 H 2.83 0.02 1 1024 89 ASN ND2 N 112.70 0.5 1 1025 89 ASN HD21 H 7.60 0.02 2 1026 89 ASN HD22 H 6.89 0.02 2 1027 90 ALA N N 123.80 0.5 1 1028 90 ALA H H 8.08 0.02 1 1029 90 ALA CA C 52.58 0.5 1 1030 90 ALA HA H 4.31 0.02 1 1031 90 ALA HB H 1.35 0.02 1 1032 90 ALA CB C 19.38 0.5 1 1033 91 VAL N N 120.60 0.5 1 1034 91 VAL H H 8.12 0.02 1 1035 91 VAL CA C 59.88 0.5 1 1036 91 VAL HA H 4.38 0.02 1 1037 91 VAL CB C 32.68 0.5 1 1038 91 VAL HB H 2.06 0.02 1 1039 91 VAL HG1 H 0.93 0.02 2 1040 91 VAL HG2 H 0.95 0.02 2 1041 91 VAL CG1 C 20.58 0.5 1 1042 91 VAL CG2 C 21.08 0.5 1 1043 92 PRO CD C 51.08 0.5 1 1044 92 PRO CA C 63.88 0.5 1 1045 92 PRO HA H 4.39 0.02 1 1046 92 PRO CB C 32.18 0.5 1 1047 92 PRO HB2 H 1.91 0.02 2 1048 92 PRO HB3 H 2.30 0.02 2 1049 92 PRO CG C 27.68 0.5 1 1050 92 PRO HG2 H 1.97 0.02 2 1051 92 PRO HG3 H 2.07 0.02 2 1052 92 PRO HD2 H 3.67 0.02 2 1053 92 PRO HD3 H 3.88 0.02 2 1054 93 GLY N N 110.50 0.5 1 1055 93 GLY H H 8.64 0.02 1 1056 93 GLY CA C 45.58 0.5 1 1057 93 GLY HA2 H 3.93 0.02 2 1058 93 GLY HA3 H 4.06 0.02 2 1059 94 SER N N 115.30 0.5 1 1060 94 SER H H 8.16 0.02 1 1061 94 SER CA C 58.58 0.5 1 1062 94 SER HA H 4.44 0.02 1 1063 94 SER CB C 63.88 0.5 1 1064 94 SER HB2 H 3.86 0.02 2 1065 94 SER HB3 H 3.92 0.02 2 1066 95 GLU N N 122.50 0.5 1 1067 95 GLU H H 8.72 0.02 1 1068 95 GLU CA C 56.88 0.5 1 1069 95 GLU HA H 4.38 0.02 1 1070 95 GLU CB C 29.88 0.5 1 1071 95 GLU HB2 H 1.98 0.02 2 1072 95 GLU HB3 H 2.10 0.02 2 1073 95 GLU CG C 35.88 0.5 1 1074 95 GLU HG2 H 2.30 0.02 1 1075 95 GLU HG3 H 2.30 0.02 1 1076 96 THR N N 114.10 0.5 1 1077 96 THR H H 8.13 0.02 1 1078 96 THR CA C 62.08 0.5 1 1079 96 THR HA H 4.33 0.02 1 1080 96 THR CB C 69.78 0.5 1 1081 96 THR HB H 4.23 0.02 1 1082 96 THR HG2 H 1.18 0.02 1 1083 96 THR CG2 C 21.98 0.5 1 1084 97 GLU N N 122.90 0.5 1 1085 97 GLU H H 8.37 0.02 1 1086 97 GLU CA C 56.98 0.5 1 1087 97 GLU HA H 4.30 0.02 1 1088 97 GLU CB C 30.28 0.5 1 1089 97 GLU HB2 H 1.97 0.02 2 1090 97 GLU HB3 H 2.07 0.02 2 1091 97 GLU CG C 35.98 0.5 1 1092 97 GLU HG2 H 2.31 0.02 1 1093 97 GLU HG3 H 2.31 0.02 1 1094 98 GLY N N 109.70 0.5 1 1095 98 GLY H H 8.45 0.02 1 1096 98 GLY CA C 45.58 0.5 1 1097 98 GLY HA2 H 3.97 0.02 1 1098 98 GLY HA3 H 3.97 0.02 1 1099 99 GLU N N 120.60 0.5 1 1100 99 GLU H H 8.29 0.02 1 1101 99 GLU CA C 57.28 0.5 1 1102 99 GLU HA H 4.20 0.02 1 1103 99 GLU CB C 29.88 0.5 1 1104 99 GLU HB2 H 1.98 0.02 2 1105 99 GLU HB3 H 2.06 0.02 2 1106 99 GLU CG C 35.78 0.5 1 1107 99 GLU HG2 H 2.29 0.02 1 1108 99 GLU HG3 H 2.29 0.02 1 1109 100 GLU N N 121.00 0.5 1 1110 100 GLU H H 8.54 0.02 1 1111 100 GLU CA C 57.58 0.5 1 1112 100 GLU HA H 4.16 0.02 1 1113 100 GLU CB C 29.68 0.5 1 1114 100 GLU HB2 H 1.97 0.02 2 1115 100 GLU HB3 H 2.01 0.02 2 1116 100 GLU CG C 35.78 0.5 1 1117 100 GLU HG2 H 2.29 0.02 1 1118 100 GLU HG3 H 2.29 0.02 1 1119 101 ALA N N 123.20 0.5 1 1120 101 ALA H H 8.12 0.02 1 1121 101 ALA CA C 52.98 0.5 1 1122 101 ALA HA H 4.19 0.02 1 1123 101 ALA HB H 1.36 0.02 1 1124 101 ALA CB C 18.78 0.5 1 stop_ save_