data_6272 #Corrected using PDB structure: 1Z9VA # #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 # 23 F HA 4.29 5.00 # 54 K HA 4.19 3.10 # 57 R HA 4.56 5.30 # 59 V HA 4.62 5.41 # 60 H HA 5.83 4.86 # 62 K HA 4.52 3.76 # 65 E HA 4.11 4.95 # 74 G HA 2.95 3.97 # 77 P HA 4.62 5.32 # 87 S HA 3.88 5.20 # 91 I HA 5.12 4.19 # 92 P HA 5.50 4.67 #105 L HA 5.28 4.55 # #After reference correction, the following residues still #have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 88 T CA 58.36 63.38 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 32 S CB 63.55 69.59 # 40 K CB 30.93 36.79 # 72 I CB 34.49 39.76 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 61 I N 113.98 126.20 # 94 T N 127.48 109.13 # 97 C N 127.48 114.63 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.04 0.03 -0.15 -0.35 0.10 -0.22 # #bmr6272.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6272.str file): #HA CA CB CO N HN #N/A -0.06 -0.06 -0.35 +0.10 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 +/-0.19 +/-0.25 +/-0.19 +/-0.41 +/-0.08 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.495 0.942 0.983 0.738 0.658 0.427 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.184 0.928 1.195 0.930 1.936 0.405 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR ASSIGNMENT OF MTH0776 FROM METHANOBACTERIUM THERMOAUTOTROPHICUM STRAIN H ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 AMEGBEY GODWIN YAO . 2 ZHAN CHANG . . 3 YEE ADELINDA . . 4 ARROWSMITH CHERYL . . 5 WISHART DAVID S. . stop_ _BMRB_accession_number 6272 _BMRB_flat_file_name bmr6272.str _Entry_type new _Submission_date 2004-07-23 _Accession_date 2004-07-23 _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' 697 '13C chemical shifts' 463 '15N chemical shifts' 110 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Letter to the Editor: 1H, 13C AND 15N NMR Assignments of MTH0776 from Methanobacterium thermoautotrophicum ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 AMEGBEY GODWIN Y. . 2 CHANG ZHAN . . 3 STOTHARD PAUL . . 3 YEE ADELINDA . . 4 ARROWSMITH CHERYL . . 5 WISHART DAVID S. . stop_ _Journal_abbreviation "J. Biomol. NMR" _Journal_volume 30 _Journal_issue 4 _Page_first 459 _Page_last 460 _Year 2004 save_ ################################## # Molecular system description # ################################## save_molecular_system _Saveframe_category molecular_system _Mol_system_name MTH0776 _Abbreviation_common MTH0776 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "Conserved protein from methanobacterium thermoautotrophicum" $MTH0776 stop_ _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state "all free" loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_relation_type _Database_entry_details REFSEQ NC_000916.1 ? ? ? stop_ save_ ######################## # Monomeric polymers # ######################## save_MTH0776 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MTH0776 _Name_variant . _Abbreviation_common MTH0776 _Molecular_mass 11397.37 _Mol_thiol_state "all free" ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MTFCLETYLQQSGEYEIHMK RAGFRECAAMIEKKARRVVH IKPGEKILGARIIGIPPVPI GIDEERSTVMIPYTKPCYGT AVVELPVDPEEIERILEVAE P ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -20 MET 2 -19 GLY 3 -18 SER 4 -17 SER 5 -16 HIS 6 -15 HIS 7 -14 HIS 8 -13 HIS 9 -12 HIS 10 -11 HIS 11 -10 SER 12 -9 SER 13 -8 GLY 14 -7 LEU 15 -6 VAL 16 -5 PRO 17 -4 ARG 18 -3 GLY 19 -2 SER 20 -1 HIS 21 1 MET 22 2 THR 23 3 PHE 24 4 CYS 25 5 LEU 26 6 GLU 27 7 THR 28 8 TYR 29 9 LEU 30 10 GLN 31 11 GLN 32 12 SER 33 13 GLY 34 14 GLU 35 15 TYR 36 16 GLU 37 17 ILE 38 18 HIS 39 19 MET 40 20 LYS 41 21 ARG 42 22 ALA 43 23 GLY 44 24 PHE 45 25 ARG 46 26 GLU 47 27 CYS 48 28 ALA 49 29 ALA 50 30 MET 51 31 ILE 52 32 GLU 53 33 LYS 54 34 LYS 55 35 ALA 56 36 ARG 57 37 ARG 58 38 VAL 59 39 VAL 60 40 HIS 61 41 ILE 62 42 LYS 63 43 PRO 64 44 GLY 65 45 GLU 66 46 LYS 67 47 ILE 68 48 LEU 69 49 GLY 70 50 ALA 71 51 ARG 72 52 ILE 73 53 ILE 74 54 GLY 75 55 ILE 76 56 PRO 77 57 PRO 78 58 VAL 79 59 PRO 80 60 ILE 81 61 GLY 82 62 ILE 83 63 ASP 84 64 GLU 85 65 GLU 86 66 ARG 87 67 SER 88 68 THR 89 69 VAL 90 70 MET 91 71 ILE 92 72 PRO 93 73 TYR 94 74 THR 95 75 LYS 96 76 PRO 97 77 CYS 98 78 TYR 99 79 GLY 100 80 THR 101 81 ALA 102 82 VAL 103 83 VAL 104 84 GLU 105 85 LEU 106 86 PRO 107 87 VAL 108 88 ASP 109 89 PRO 110 90 GLU 111 91 GLU 112 92 ILE 113 93 GLU 114 94 ARG 115 95 ILE 116 96 LEU 117 97 GLU 118 98 VAL 119 99 ALA 120 100 GLU 121 101 PRO stop_ _Sequence_homology_query_date 2005-09-22 _Sequence_homology_query_revised_last_date 2005-08-25 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 GenBank AAB85279.1 "conserved protein [Methanothermobacterthermautotrophicus str. Delta H]" 119.80 101 100 100 7e-53 PIR G69203 "conserved hypothetical protein MTH776 -Methanobacterium thermoautotrophicum (strain Delta H)" 119.80 101 100 100 7e-53 REF NP_275918.1 "hypothetical protein MTH776[Methanothermobacter thermautotrophicus str. Delta H]" 119.80 101 100 100 7e-53 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MTH0776 "Methanobacterium thermoautotrophicum" 145262 Archaea . Methanothermobacter thermautotrophicus 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 $MTH0776 "recombinant technology" "E. COLI" Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MTH0776 1 mM "[U-100% 13C; U-100% 15N]" NaH2PO4 50 mM . NaCL 300 mM . DTT 15 mM . NaN3 0.06 % . DSS 0.1 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer VARIAN _Model INOVA _Field_strength 500 save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer VARIAN _Model INOVA _Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 2D 15N HSQC 2D 13C HSQC 2D 1H-1H NOESY 3D HNCACB HNCA CBCA (CO) NH HNCO HNHA 3D H (CCO) NH C (CO) NH DE-H (C) CH-TOCSY 3D 1H-15N NOESY 13C NOESY ; save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 0.1 pH temperature 298 ? K 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 protons ppm 0 direct internal ? ? ? 1.0 DSS N 15 nitrogen ppm 0 indirect internal ? ? ? 0.101329118 DSS C 13 nitrogen ppm 0 indirect internal ? ? ? 0.251449530 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 stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "Conserved protein from methanobacterium thermoautotrophicum" 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 HA H 4.03 0.01 1 2 1 MET HB2 H 1.78 0.01 1 3 1 MET HB3 H 1.78 0.01 1 4 1 MET HG2 H 1.94 0.01 1 5 1 MET HG3 H 1.94 0.01 1 6 1 MET C C 176.86 0.05 1 7 1 MET CA C 56.12 0.05 1 8 1 MET CB C 31.16 0.05 1 9 2 GLY H H 7.98 0.01 1 10 2 GLY HA2 H 4.05 0.01 1 11 2 GLY HA3 H 4.05 0.01 1 12 2 GLY C C 173.98 0.05 1 13 2 GLY CA C 45.29 0.05 1 14 2 GLY N N 114.95 0.05 1 15 3 SER H H 8.17 0.01 1 16 3 SER HA H 4.51 0.01 1 17 3 SER HB2 H 3.76 0.01 1 18 3 SER HB3 H 3.76 0.01 1 19 3 SER C C 175.21 0.05 1 20 3 SER CA C 57.98 0.05 1 21 3 SER CB C 63.85 0.05 1 22 3 SER N N 115.43 0.05 1 23 4 SER H H 8.07 0.01 1 24 4 SER HA H 4.05 0.01 1 25 4 SER HB2 H 3.24 0.01 1 26 4 SER HB3 H 3.24 0.01 1 27 4 SER CA C 58.28 0.05 1 28 4 SER CB C 64.80 0.05 1 29 4 SER N N 115.13 0.05 1 30 6 HIS HA H 4.35 0.01 1 31 6 HIS HB2 H 3.18 0.01 1 32 6 HIS HB3 H 3.18 0.01 1 33 6 HIS C C 175.23 0.05 1 34 7 HIS H H 8.21 0.01 1 35 7 HIS HA H 4.44 0.01 1 36 7 HIS HB2 H 3.12 0.01 2 37 7 HIS HB3 H 3.00 0.01 2 38 7 HIS C C 176.19 0.05 1 39 7 HIS CA C 56.51 0.05 1 40 7 HIS CB C 30.48 0.05 1 41 7 HIS N N 122.18 0.05 1 42 8 HIS H H 8.10 0.01 1 43 8 HIS HA H 4.51 0.01 1 44 8 HIS HB2 H 2.86 0.01 1 45 8 HIS HB3 H 2.86 0.01 1 46 8 HIS C C 177.17 0.05 1 47 8 HIS CA C 56.90 0.05 1 48 8 HIS CB C 30.47 0.05 1 49 8 HIS N N 120.73 0.05 1 50 9 HIS H H 8.21 0.01 1 51 9 HIS HA H 4.37 0.01 1 52 9 HIS HB2 H 3.24 0.01 1 53 9 HIS C C 175.78 0.05 1 54 9 HIS CA C 56.43 0.05 1 55 9 HIS CB C 30.32 0.05 1 56 9 HIS N N 121.21 0.05 1 57 10 HIS H H 8.33 0.01 1 58 10 HIS HA H 4.66 0.01 1 59 10 HIS HB2 H 2.73 0.01 1 60 10 HIS HB3 H 2.73 0.01 1 61 10 HIS C C 175.65 0.05 1 62 10 HIS CA C 55.88 0.05 1 63 10 HIS CB C 30.74 0.05 1 64 10 HIS N N 124.59 0.05 1 65 11 SER H H 8.72 0.01 1 66 11 SER HA H 4.46 0.01 1 67 11 SER HB2 H 4.04 0.01 1 68 11 SER HB3 H 4.04 0.01 1 69 11 SER C C 174.48 0.05 1 70 11 SER CA C 58.42 0.05 1 71 11 SER CB C 63.82 0.05 1 72 11 SER N N 121.21 0.05 1 73 12 SER H H 8.46 0.01 1 74 12 SER HA H 4.54 0.01 1 75 12 SER HB2 H 3.97 0.01 1 76 12 SER HB3 H 3.97 0.01 1 77 12 SER C C 176.62 0.05 1 78 12 SER CA C 58.58 0.05 1 79 12 SER CB C 63.75 0.05 1 80 12 SER N N 117.84 0.05 1 81 13 GLY H H 8.40 0.01 1 82 13 GLY HA2 H 4.03 0.01 1 83 13 GLY HA3 H 4.03 0.01 1 84 13 GLY C C 173.49 0.05 1 85 13 GLY CA C 45.23 0.05 1 86 13 GLY N N 110.13 0.05 1 87 14 LEU H H 8.03 0.01 1 88 14 LEU HA H 4.42 0.01 1 89 14 LEU HB2 H 1.87 0.01 2 90 14 LEU HB3 H 1.67 0.01 2 91 14 LEU HG H 1.34 0.01 1 92 14 LEU HD1 H 1.16 0.01 1 93 14 LEU HD2 H 1.16 0.01 1 94 14 LEU C C 176.71 0.05 1 95 14 LEU CA C 55.01 0.05 1 96 14 LEU CB C 42.33 0.05 1 97 14 LEU CG C 26.87 0.05 1 98 14 LEU CD1 C 24.82 0.05 1 99 14 LEU CD2 C 23.30 0.05 1 100 14 LEU N N 121.21 0.05 1 101 15 VAL H H 8.07 0.01 1 102 15 VAL HA H 4.10 0.01 1 103 15 VAL HB H 1.96 0.01 1 104 15 VAL HG1 H 0.95 0.01 1 105 15 VAL HG2 H 0.85 0.01 1 106 15 VAL CA C 59.55 0.05 1 107 15 VAL CB C 32.61 0.05 1 108 15 VAL N N 121.70 0.05 1 109 16 PRO HA H 4.45 0.01 1 110 16 PRO HB2 H 2.14 0.01 1 111 16 PRO HB3 H 2.14 0.01 1 112 16 PRO HG2 H 1.96 0.01 2 113 16 PRO HG3 H 1.69 0.01 2 114 16 PRO HD2 H 3.24 0.01 1 115 16 PRO HD3 H 3.24 0.01 1 116 16 PRO C C 175.77 0.05 1 117 16 PRO CA C 63.04 0.05 1 118 16 PRO CB C 31.92 0.05 1 119 16 PRO CG C 24.00 0.05 1 120 16 PRO CD C 51.55 0.05 1 121 17 ARG H H 8.45 0.01 1 122 17 ARG HA H 4.40 0.01 1 123 17 ARG HB2 H 1.74 0.01 1 124 17 ARG HB3 H 1.74 0.01 1 125 17 ARG HG2 H 1.61 0.01 1 126 17 ARG HG3 H 1.61 0.01 1 127 17 ARG HD2 H 3.24 0.01 2 128 17 ARG HD3 H 3.00 0.01 2 129 17 ARG C C 176.77 0.05 1 130 17 ARG CA C 56.25 0.05 1 131 17 ARG CB C 30.72 0.05 1 132 17 ARG CG C 27.01 0.05 1 133 17 ARG CD C 43.28 0.05 1 134 17 ARG N N 122.66 0.05 1 135 18 GLY H H 8.51 0.01 1 136 18 GLY HA2 H 4.03 0.01 1 137 18 GLY HA3 H 4.03 0.01 1 138 18 GLY C C 173.98 0.05 1 139 18 GLY CA C 45.32 0.05 1 140 18 GLY N N 110.13 0.05 1 141 19 SER H H 8.24 0.01 1 142 19 SER HA H 4.70 0.01 1 143 19 SER HB2 H 3.65 0.01 1 144 19 SER HB3 H 3.65 0.01 1 145 19 SER C C 175.51 0.05 1 146 19 SER CA C 58.46 0.05 1 147 19 SER CB C 63.83 0.05 1 148 19 SER N N 115.91 0.05 1 149 20 HIS H H 8.81 0.01 1 150 20 HIS HA H 4.51 0.01 1 151 20 HIS HB2 H 2.93 0.01 1 152 20 HIS HB3 H 2.93 0.01 1 153 20 HIS C C 174.10 0.05 1 154 20 HIS CA C 56.77 0.05 1 155 20 HIS CB C 33.03 0.05 1 156 20 HIS N N 123.14 0.05 1 157 21 MET H H 8.23 0.01 1 158 21 MET HA H 4.30 0.01 1 159 21 MET HB2 H 2.24 0.01 1 160 21 MET HB3 H 2.24 0.01 1 161 21 MET HG2 H 2.64 0.01 2 162 21 MET HG3 H 2.49 0.01 2 163 21 MET C C 175.54 0.05 1 164 21 MET CA C 55.56 0.05 1 165 21 MET CB C 32.91 0.05 1 166 21 MET CG C 31.92 0.05 1 167 21 MET N N 121.21 0.05 1 168 22 THR H H 8.13 0.01 1 169 22 THR HA H 4.41 0.01 1 170 22 THR HB H 3.98 0.01 1 171 22 THR HG2 H 1.25 0.01 1 172 22 THR C C 173.55 0.05 1 173 22 THR CA C 61.61 0.05 1 174 22 THR CB C 69.78 0.05 1 175 22 THR CG2 C 21.40 0.05 1 176 22 THR N N 114.95 0.05 1 177 23 PHE H H 8.38 0.01 1 178 23 PHE HA H 4.33 0.01 1 179 23 PHE HB2 H 2.85 0.01 1 180 23 PHE HB3 H 2.75 0.01 1 181 23 PHE HD1 H 7.16 0.01 1 182 23 PHE HD2 H 7.16 0.01 1 183 23 PHE HE1 H 7.41 0.01 1 184 23 PHE HE2 H 7.41 0.01 1 185 23 PHE HZ H 7.25 0.01 1 186 23 PHE C C 173.88 0.05 1 187 23 PHE CA C 58.71 0.05 1 188 23 PHE CB C 40.16 0.05 1 189 23 PHE CD1 C 132.15 0.05 1 190 23 PHE CD2 C 132.15 0.05 1 191 23 PHE CE1 C 131.77 0.05 1 192 23 PHE CE2 C 131.77 0.05 1 193 23 PHE CZ C 133.28 0.05 1 194 23 PHE N N 124.59 0.05 1 195 24 CYS H H 7.78 0.01 1 196 24 CYS HA H 4.57 0.01 1 197 24 CYS HB2 H 3.23 0.01 1 198 24 CYS HB3 H 2.86 0.01 1 199 24 CYS C C 174.13 0.05 1 200 24 CYS CA C 57.13 0.05 1 201 24 CYS CB C 28.69 0.05 1 202 24 CYS N N 126.52 0.05 1 203 25 LEU H H 8.87 0.01 1 204 25 LEU HA H 4.52 0.01 1 205 25 LEU HB2 H 2.02 0.01 1 206 25 LEU HB3 H 1.96 0.01 1 207 25 LEU HG H 1.73 0.01 1 208 25 LEU HD1 H 0.93 0.01 1 209 25 LEU HD2 H 0.79 0.01 1 210 25 LEU C C 175.37 0.05 1 211 25 LEU CA C 58.37 0.05 1 212 25 LEU CB C 41.78 0.05 1 213 25 LEU CG C 25.76 0.05 1 214 25 LEU CD1 C 24.11 0.05 1 215 25 LEU CD2 C 23.31 0.05 1 216 25 LEU N N 129.41 0.05 1 217 26 GLU H H 8.51 0.01 1 218 26 GLU HA H 4.65 0.01 1 219 26 GLU HB2 H 2.07 0.01 1 220 26 GLU HB3 H 2.03 0.01 1 221 26 GLU HG2 H 2.35 0.01 1 222 26 GLU HG3 H 2.35 0.01 1 223 26 GLU C C 178.39 0.05 1 224 26 GLU CA C 60.26 0.05 1 225 26 GLU CB C 29.28 0.05 1 226 26 GLU CG C 32.82 0.05 1 227 26 GLU N N 116.88 0.05 1 228 27 THR H H 7.67 0.01 1 229 27 THR HA H 4.21 0.01 1 230 27 THR HB H 4.14 0.01 1 231 27 THR HG2 H 1.22 0.01 1 232 27 THR C C 175.77 0.05 1 233 27 THR CA C 65.67 0.05 1 234 27 THR CB C 68.46 0.05 1 235 27 THR CG2 C 21.89 0.05 1 236 27 THR N N 115.43 0.05 1 237 28 TYR H H 8.07 0.01 1 238 28 TYR HA H 4.05 0.01 1 239 28 TYR HB2 H 3.06 0.01 1 240 28 TYR HB3 H 2.87 0.01 1 241 28 TYR HD1 H 7.24 0.01 3 242 28 TYR HD2 H 7.15 0.01 3 243 28 TYR HE1 H 6.81 0.01 3 244 28 TYR HE2 H 6.72 0.01 3 245 28 TYR C C 177.44 0.05 1 246 28 TYR CA C 61.99 0.05 1 247 28 TYR CB C 38.96 0.05 1 248 28 TYR CD1 C 133.26 0.05 3 249 28 TYR CD2 C 130.77 0.05 3 250 28 TYR CE1 C 119.53 0.05 3 251 28 TYR CE2 C 118.14 0.05 3 252 28 TYR N N 123.62 0.05 1 253 29 LEU H H 8.29 0.01 1 254 29 LEU HA H 3.94 0.01 1 255 29 LEU HB2 H 1.86 0.01 1 256 29 LEU HB3 H 1.25 0.01 1 257 29 LEU HG H 1.20 0.01 1 258 29 LEU HD1 H 0.91 0.01 1 259 29 LEU HD2 H 0.69 0.01 1 260 29 LEU C C 178.85 0.05 1 261 29 LEU CA C 56.69 0.05 1 262 29 LEU CB C 41.00 0.05 1 263 29 LEU CG C 33.25 0.05 1 264 29 LEU CD1 C 25.69 0.05 1 265 29 LEU CD2 C 21.12 0.05 1 266 29 LEU N N 115.43 0.05 1 267 30 GLN H H 7.56 0.01 1 268 30 GLN HA H 4.28 0.01 1 269 30 GLN HB2 H 2.31 0.01 1 270 30 GLN HB3 H 2.25 0.01 1 271 30 GLN HG2 H 2.87 0.01 1 272 30 GLN HG3 H 2.54 0.01 1 273 30 GLN HE21 H 7.44 0.01 1 274 30 GLN HE22 H 6.80 0.01 1 275 30 GLN C C 176.92 0.05 1 276 30 GLN CA C 57.39 0.05 1 277 30 GLN CB C 29.21 0.05 1 278 30 GLN CG C 33.92 0.05 1 279 30 GLN CD C 180.31 0.05 1 280 30 GLN N N 116.39 0.05 1 281 30 GLN NE2 N 110.73 0.05 1 282 31 GLN H H 7.85 0.01 1 283 31 GLN HA H 4.37 0.01 1 284 31 GLN HB2 H 1.98 0.01 1 285 31 GLN HB3 H 1.95 0.01 1 286 31 GLN HG2 H 2.34 0.01 1 287 31 GLN HG3 H 2.05 0.01 1 288 31 GLN HE21 H 7.51 0.01 1 289 31 GLN HE22 H 6.88 0.01 1 290 31 GLN C C 175.62 0.05 1 291 31 GLN CA C 56.03 0.05 1 292 31 GLN CB C 29.62 0.05 1 293 31 GLN CG C 33.71 0.05 1 294 31 GLN CD C 183.42 0.05 1 295 31 GLN N N 115.91 0.05 1 296 31 GLN NE2 N 111.12 0.05 1 297 32 SER H H 8.22 0.01 1 298 32 SER HA H 4.36 0.01 1 299 32 SER HB2 H 3.62 0.01 1 300 32 SER HB3 H 3.47 0.01 1 301 32 SER C C 174.44 0.05 1 302 32 SER CA C 58.25 0.05 1 303 32 SER CB C 63.64 0.05 1 304 32 SER N N 114.95 0.05 1 305 33 GLY H H 8.16 0.01 1 306 33 GLY HA2 H 4.18 0.01 1 307 33 GLY HA3 H 4.18 0.01 1 308 33 GLY C C 174.10 0.05 1 309 33 GLY CA C 44.88 0.05 1 310 33 GLY N N 110.13 0.05 1 311 34 GLU H H 8.29 0.01 1 312 34 GLU HA H 4.46 0.01 1 313 34 GLU HB2 H 2.05 0.01 1 314 34 GLU HB3 H 1.64 0.01 1 315 34 GLU HG2 H 3.09 0.01 1 316 34 GLU HG3 H 2.78 0.01 1 317 34 GLU C C 178.87 0.05 1 318 34 GLU CA C 55.91 0.05 1 319 34 GLU CB C 29.06 0.05 1 320 34 GLU CG C 36.20 0.05 1 321 34 GLU N N 120.73 0.05 1 322 35 TYR H H 7.39 0.01 1 323 35 TYR HA H 5.02 0.01 1 324 35 TYR HB2 H 3.42 0.01 1 325 35 TYR HB3 H 3.07 0.01 1 326 35 TYR HD1 H 7.22 0.01 1 327 35 TYR HD2 H 7.22 0.01 1 328 35 TYR HE1 H 6.87 0.01 1 329 35 TYR HE2 H 6.87 0.01 1 330 35 TYR C C 172.96 0.05 1 331 35 TYR CA C 56.48 0.05 1 332 35 TYR CB C 39.17 0.05 1 333 35 TYR CD1 C 133.09 0.05 1 334 35 TYR CD2 C 133.09 0.05 1 335 35 TYR CE1 C 119.36 0.05 1 336 35 TYR CE2 C 119.36 0.05 1 337 35 TYR N N 116.39 0.05 1 338 36 GLU H H 9.07 0.01 1 339 36 GLU HA H 4.67 0.01 1 340 36 GLU HB2 H 1.93 0.01 1 341 36 GLU HB3 H 1.74 0.01 1 342 36 GLU HG2 H 2.48 0.01 1 343 36 GLU HG3 H 2.10 0.01 1 344 36 GLU C C 174.65 0.05 1 345 36 GLU CA C 54.87 0.05 1 346 36 GLU CB C 33.32 0.05 1 347 36 GLU CG C 35.86 0.05 1 348 36 GLU N N 119.29 0.05 1 349 37 ILE H H 8.78 0.01 1 350 37 ILE HA H 4.80 0.01 1 351 37 ILE HB H 1.70 0.01 1 352 37 ILE HG12 H 1.46 0.01 1 353 37 ILE HG13 H 1.17 0.01 1 354 37 ILE HG2 H 0.91 0.01 1 355 37 ILE HD1 H 0.72 0.01 1 356 37 ILE C C 175.87 0.05 1 357 37 ILE CA C 59.82 0.05 1 358 37 ILE CB C 38.19 0.05 1 359 37 ILE CG2 C 17.86 0.05 1 360 37 ILE N N 124.11 0.05 1 361 38 HIS H H 8.62 0.01 1 362 38 HIS HA H 4.29 0.01 1 363 38 HIS HB2 H 2.86 0.01 1 364 38 HIS HB3 H 2.64 0.01 1 365 38 HIS HD2 H 7.16 0.01 1 366 38 HIS HE1 H 8.53 0.01 1 367 38 HIS C C 176.97 0.05 1 368 38 HIS CA C 57.43 0.05 1 369 38 HIS CB C 28.81 0.05 1 370 38 HIS CD2 C 120.31 0.05 1 371 38 HIS CE1 C 136.80 0.05 1 372 38 HIS N N 126.03 0.05 1 373 39 MET H H 7.85 0.01 1 374 39 MET HA H 4.35 0.01 1 375 39 MET HB2 H 1.86 0.01 1 376 39 MET HB3 H 1.86 0.01 1 377 39 MET HG2 H 2.25 0.01 1 378 39 MET HG3 H 2.25 0.01 1 379 39 MET C C 175.53 0.05 1 380 39 MET CA C 56.07 0.05 1 381 39 MET CB C 29.73 0.05 1 382 39 MET CG C 32.10 0.05 1 383 39 MET CE C 19.17 0.05 1 384 39 MET N N 116.88 0.05 1 385 40 LYS H H 8.36 0.01 1 386 40 LYS HA H 4.10 0.01 1 387 40 LYS HB2 H 2.07 0.01 1 388 40 LYS HB3 H 2.07 0.01 1 389 40 LYS HG2 H 1.45 0.01 1 390 40 LYS HG3 H 1.45 0.01 1 391 40 LYS HD2 H 1.89 0.01 1 392 40 LYS HD3 H 1.89 0.01 1 393 40 LYS HE2 H 3.43 0.01 1 394 40 LYS HE3 H 3.43 0.01 1 395 40 LYS C C 177.23 0.05 1 396 40 LYS CA C 55.24 0.05 1 397 40 LYS CB C 31.02 0.05 1 398 40 LYS CG C 24.83 0.05 1 399 40 LYS CD C 26.91 0.05 1 400 40 LYS CE C 42.35 0.05 1 401 40 LYS N N 121.70 0.05 1 402 41 ARG H H 8.06 0.01 1 403 41 ARG HA H 4.64 0.01 1 404 41 ARG HB2 H 1.93 0.01 1 405 41 ARG HB3 H 1.72 0.01 1 406 41 ARG HG2 H 1.46 0.01 1 407 41 ARG HG3 H 1.46 0.01 1 408 41 ARG HD2 H 3.25 0.01 2 409 41 ARG HD3 H 3.06 0.01 2 410 41 ARG C C 175.71 0.05 1 411 41 ARG CA C 55.04 0.05 1 412 41 ARG CB C 33.00 0.05 1 413 41 ARG CG C 27.21 0.05 1 414 41 ARG CD C 44.20 0.05 1 415 41 ARG N N 119.77 0.05 1 416 42 ALA H H 8.95 0.01 1 417 42 ALA HA H 4.89 0.01 1 418 42 ALA HB H 1.40 0.01 1 419 42 ALA C C 176.96 0.05 1 420 42 ALA CA C 50.51 0.05 1 421 42 ALA CB C 22.98 0.05 1 422 42 ALA N N 124.59 0.05 1 423 43 GLY H H 8.54 0.01 1 424 43 GLY HA2 H 4.44 0.01 2 425 43 GLY HA3 H 4.07 0.01 2 426 43 GLY C C 173.85 0.05 1 427 43 GLY CA C 44.77 0.05 1 428 43 GLY N N 105.79 0.05 1 429 44 PHE H H 8.27 0.01 1 430 44 PHE HA H 4.72 0.01 1 431 44 PHE HB2 H 2.79 0.01 1 432 44 PHE HB3 H 2.63 0.01 1 433 44 PHE HD1 H 6.97 0.01 1 434 44 PHE HD2 H 6.97 0.01 1 435 44 PHE HE1 H 7.34 0.01 1 436 44 PHE HE2 H 7.34 0.01 1 437 44 PHE HZ H 6.98 0.01 1 438 44 PHE C C 175.60 0.05 1 439 44 PHE CA C 63.65 0.05 1 440 44 PHE CB C 39.65 0.05 1 441 44 PHE CD1 C 132.40 0.05 1 442 44 PHE CD2 C 132.40 0.05 1 443 44 PHE CE1 C 132.24 0.05 1 444 44 PHE CE2 C 132.24 0.05 1 445 44 PHE CZ C 130.79 0.05 1 446 44 PHE N N 120.25 0.05 1 447 45 ARG H H 8.98 0.01 1 448 45 ARG HA H 4.07 0.01 1 449 45 ARG HB2 H 2.73 0.01 1 450 45 ARG HB3 H 2.73 0.01 1 451 45 ARG HG2 H 1.93 0.01 1 452 45 ARG HG3 H 1.31 0.01 1 453 45 ARG HD2 H 3.90 0.01 1 454 45 ARG HD3 H 3.36 0.01 1 455 45 ARG C C 178.73 0.05 1 456 45 ARG CA C 59.31 0.05 1 457 45 ARG CB C 28.97 0.05 1 458 45 ARG CG C 26.99 0.05 1 459 45 ARG CD C 43.47 0.05 1 460 45 ARG N N 116.88 0.05 1 461 46 GLU H H 8.42 0.01 1 462 46 GLU HA H 4.06 0.01 1 463 46 GLU HB2 H 2.35 0.01 1 464 46 GLU HB3 H 2.35 0.01 1 465 46 GLU HG2 H 2.53 0.01 1 466 46 GLU HG3 H 2.53 0.01 1 467 46 GLU C C 179.20 0.05 1 468 46 GLU CA C 59.79 0.05 1 469 46 GLU CB C 28.75 0.05 1 470 46 GLU CG C 37.12 0.05 1 471 46 GLU N N 119.77 0.05 1 472 47 CYS H H 7.43 0.01 1 473 47 CYS HA H 4.16 0.01 1 474 47 CYS HB2 H 2.80 0.01 1 475 47 CYS HB3 H 2.80 0.01 1 476 47 CYS C C 175.78 0.05 1 477 47 CYS CA C 62.92 0.05 1 478 47 CYS CB C 27.24 0.05 1 479 47 CYS N N 119.77 0.05 1 480 48 ALA H H 8.54 0.01 1 481 48 ALA HA H 4.01 0.01 1 482 48 ALA HB H 1.26 0.01 1 483 48 ALA C C 178.29 0.05 1 484 48 ALA CA C 54.97 0.05 1 485 48 ALA CB C 17.83 0.05 1 486 48 ALA N N 117.36 0.05 1 487 49 ALA H H 8.00 0.01 1 488 49 ALA HA H 4.08 0.01 1 489 49 ALA HB H 1.47 0.01 1 490 49 ALA C C 178.73 0.05 1 491 49 ALA CA C 54.56 0.05 1 492 49 ALA CB C 17.85 0.05 1 493 49 ALA N N 117.84 0.05 1 494 50 MET H H 7.37 0.01 1 495 50 MET HA H 4.13 0.01 1 496 50 MET HB2 H 2.02 0.01 1 497 50 MET HB3 H 1.97 0.01 1 498 50 MET HG2 H 2.45 0.01 1 499 50 MET HG3 H 2.19 0.01 1 500 50 MET C C 177.45 0.05 1 501 50 MET CA C 58.98 0.05 1 502 50 MET CB C 32.23 0.05 1 503 50 MET CG C 36.25 0.05 1 504 50 MET N N 117.84 0.05 1 505 51 ILE H H 7.78 0.01 1 506 51 ILE HA H 4.04 0.01 1 507 51 ILE HB H 1.93 0.01 1 508 51 ILE HG12 H 1.89 0.01 1 509 51 ILE HG13 H 1.81 0.01 1 510 51 ILE HG2 H 1.01 0.01 1 511 51 ILE HD1 H 0.72 0.01 1 512 51 ILE C C 176.88 0.05 1 513 51 ILE CA C 66.12 0.05 1 514 51 ILE CB C 37.78 0.05 1 515 51 ILE CG2 C 16.80 0.05 1 516 51 ILE N N 120.25 0.05 1 517 52 GLU H H 7.98 0.01 1 518 52 GLU HA H 3.98 0.01 1 519 52 GLU HB2 H 2.29 0.01 1 520 52 GLU HB3 H 2.29 0.01 1 521 52 GLU HG2 H 2.52 0.01 1 522 52 GLU HG3 H 2.53 0.01 1 523 52 GLU C C 178.22 0.05 1 524 52 GLU CA C 59.22 0.05 1 525 52 GLU CB C 28.63 0.05 1 526 52 GLU CG C 35.92 0.05 1 527 52 GLU N N 114.47 0.05 1 528 53 LYS H H 7.47 0.01 1 529 53 LYS HA H 4.35 0.01 1 530 53 LYS HB2 H 1.94 0.01 1 531 53 LYS HB3 H 1.94 0.01 1 532 53 LYS HG2 H 1.51 0.01 1 533 53 LYS HG3 H 1.29 0.01 1 534 53 LYS HD2 H 1.72 0.01 1 535 53 LYS HD3 H 1.72 0.01 1 536 53 LYS HE2 H 3.03 0.01 1 537 53 LYS HE3 H 3.03 0.01 1 538 53 LYS C C 178.26 0.05 1 539 53 LYS CA C 57.60 0.05 1 540 53 LYS CB C 33.59 0.05 1 541 53 LYS CG C 24.63 0.05 1 542 53 LYS CD C 28.97 0.05 1 543 53 LYS N N 116.39 0.05 1 544 54 LYS H H 8.36 0.01 1 545 54 LYS HA H 4.23 0.01 1 546 54 LYS HB2 H 2.79 0.01 1 547 54 LYS HB3 H 2.54 0.01 1 548 54 LYS HG2 H 1.59 0.01 2 549 54 LYS HG3 H 1.34 0.01 2 550 54 LYS HD2 H 2.31 0.01 1 551 54 LYS HD3 H 2.31 0.01 1 552 54 LYS HE2 H 3.52 0.01 1 553 54 LYS HE3 H 3.52 0.01 1 554 54 LYS C C 177.17 0.05 1 555 54 LYS CA C 57.13 0.05 1 556 54 LYS CB C 34.59 0.05 1 557 54 LYS CG C 25.43 0.05 1 558 54 LYS CD C 28.70 0.05 1 559 54 LYS CE C 41.53 0.05 1 560 54 LYS N N 116.88 0.05 1 561 55 ALA H H 8.24 0.01 1 562 55 ALA HA H 4.36 0.01 1 563 55 ALA HB H 1.17 0.01 1 564 55 ALA C C 177.85 0.05 1 565 55 ALA CA C 52.17 0.05 1 566 55 ALA CB C 20.88 0.05 1 567 55 ALA N N 120.73 0.05 1 568 56 ARG H H 9.00 0.01 1 569 56 ARG HA H 4.08 0.01 1 570 56 ARG HB2 H 2.05 0.01 1 571 56 ARG HB3 H 2.05 0.01 1 572 56 ARG HG2 H 1.81 0.01 1 573 56 ARG HG3 H 1.81 0.01 1 574 56 ARG HD2 H 3.32 0.01 1 575 56 ARG HD3 H 3.32 0.01 1 576 56 ARG C C 175.37 0.05 1 577 56 ARG CA C 58.67 0.05 1 578 56 ARG CB C 29.43 0.05 1 579 56 ARG CG C 27.14 0.05 1 580 56 ARG CD C 43.05 0.05 1 581 56 ARG N N 121.70 0.05 1 582 57 ARG H H 7.57 0.01 1 583 57 ARG HA H 4.60 0.01 1 584 57 ARG HB2 H 1.97 0.01 1 585 57 ARG HB3 H 1.77 0.01 1 586 57 ARG HG2 H 1.45 0.01 1 587 57 ARG HG3 H 1.39 0.01 1 588 57 ARG HD2 H 3.71 0.01 1 589 57 ARG HD3 H 3.71 0.01 1 590 57 ARG C C 174.60 0.05 1 591 57 ARG CA C 54.92 0.05 1 592 57 ARG CB C 33.05 0.05 1 593 57 ARG CG C 27.17 0.05 1 594 57 ARG CD C 44.11 0.05 1 595 57 ARG N N 116.88 0.05 1 596 58 VAL H H 8.83 0.01 1 597 58 VAL HA H 4.86 0.01 1 598 58 VAL HB H 1.80 0.01 1 599 58 VAL HG1 H 0.89 0.01 1 600 58 VAL HG2 H 0.62 0.01 1 601 58 VAL C C 175.58 0.05 1 602 58 VAL CA C 61.00 0.05 1 603 58 VAL CB C 34.27 0.05 1 604 58 VAL CG1 C 23.26 0.05 1 605 58 VAL CG2 C 21.63 0.05 1 606 58 VAL N N 125.55 0.05 1 607 59 VAL H H 8.66 0.01 1 608 59 VAL HA H 4.66 0.01 1 609 59 VAL HB H 2.26 0.01 1 610 59 VAL HG1 H 0.83 0.01 1 611 59 VAL HG2 H 0.62 0.01 1 612 59 VAL C C 173.31 0.05 1 613 59 VAL CA C 58.90 0.05 1 614 59 VAL CB C 33.85 0.05 1 615 59 VAL CG1 C 21.26 0.05 1 616 59 VAL CG2 C 18.18 0.05 1 617 59 VAL N N 120.73 0.05 1 618 60 HIS H H 8.87 0.01 1 619 60 HIS HA H 5.87 0.01 1 620 60 HIS HB2 H 3.24 0.01 1 621 60 HIS HB3 H 3.02 0.01 1 622 60 HIS HD2 H 7.22 0.01 1 623 60 HIS HE1 H 8.36 0.01 1 624 60 HIS C C 173.85 0.05 1 625 60 HIS CA C 54.85 0.05 1 626 60 HIS CB C 31.65 0.05 1 627 60 HIS CD2 C 119.55 0.05 1 628 60 HIS CE1 C 137.31 0.05 1 629 60 HIS N N 117.36 0.05 1 630 61 ILE H H 8.55 0.01 1 631 61 ILE HA H 4.98 0.01 1 632 61 ILE HB H 2.10 0.01 1 633 61 ILE HG12 H 1.34 0.01 1 634 61 ILE HG13 H 1.34 0.01 1 635 61 ILE HG2 H 0.85 0.01 1 636 61 ILE HD1 H 0.80 0.01 1 637 61 ILE C C 175.05 0.05 1 638 61 ILE CA C 58.65 0.05 1 639 61 ILE CB C 41.70 0.05 1 640 61 ILE CG2 C 17.34 0.05 1 641 61 ILE N N 113.98 0.05 1 642 62 LYS H H 9.03 0.01 1 643 62 LYS HA H 4.56 0.01 1 644 62 LYS HB2 H 2.02 0.01 1 645 62 LYS HB3 H 2.02 0.01 1 646 62 LYS HG2 H 1.57 0.01 1 647 62 LYS HG3 H 1.57 0.01 1 648 62 LYS HD2 H 1.74 0.01 1 649 62 LYS HD3 H 1.74 0.01 1 650 62 LYS HE2 H 2.32 0.01 1 651 62 LYS HE3 H 2.32 0.01 1 652 62 LYS CA C 54.44 0.05 1 653 62 LYS CB C 32.01 0.05 1 654 62 LYS N N 123.62 0.05 1 655 63 PRO HA H 4.22 0.01 1 656 63 PRO HB2 H 2.26 0.01 1 657 63 PRO HB3 H 2.04 0.01 1 658 63 PRO HG2 H 1.76 0.01 1 659 63 PRO HG3 H 1.58 0.01 1 660 63 PRO HD2 H 3.22 0.01 1 661 63 PRO HD3 H 3.11 0.01 1 662 63 PRO C C 177.66 0.05 1 663 63 PRO CA C 63.56 0.05 1 664 63 PRO CB C 31.36 0.05 1 665 64 GLY H H 9.15 0.01 1 666 64 GLY HA2 H 4.32 0.01 1 667 64 GLY HA3 H 4.32 0.01 1 668 64 GLY C C 173.39 0.05 1 669 64 GLY CA C 44.94 0.05 1 670 64 GLY N N 113.02 0.05 1 671 65 GLU H H 7.81 0.01 1 672 65 GLU HA H 4.15 0.01 1 673 65 GLU HB2 H 2.14 0.01 1 674 65 GLU HB3 H 1.99 0.01 1 675 65 GLU HG2 H 2.35 0.01 1 676 65 GLU HG3 H 2.35 0.01 1 677 65 GLU C C 174.77 0.05 1 678 65 GLU CA C 56.42 0.05 1 679 65 GLU CB C 31.00 0.05 1 680 65 GLU CG C 32.64 0.05 1 681 65 GLU N N 121.70 0.05 1 682 66 LYS H H 8.38 0.01 1 683 66 LYS HA H 4.91 0.01 1 684 66 LYS HB2 H 1.67 0.01 1 685 66 LYS HB3 H 1.67 0.01 1 686 66 LYS HG2 H 1.12 0.01 1 687 66 LYS HG3 H 1.12 0.01 1 688 66 LYS HD2 H 1.52 0.01 2 689 66 LYS HD3 H 1.37 0.01 2 690 66 LYS HE2 H 2.99 0.01 1 691 66 LYS HE3 H 2.99 0.01 1 692 66 LYS C C 175.92 0.05 1 693 66 LYS CA C 55.58 0.05 1 694 66 LYS CB C 33.60 0.05 1 695 66 LYS CG C 25.48 0.05 1 696 66 LYS CD C 29.50 0.05 1 697 66 LYS CE C 43.57 0.05 1 698 66 LYS N N 123.14 0.05 1 699 67 ILE H H 8.81 0.01 1 700 67 ILE HA H 4.37 0.01 1 701 67 ILE HB H 1.93 0.01 1 702 67 ILE HG12 H 1.72 0.01 1 703 67 ILE HG13 H 1.72 0.01 1 704 67 ILE HG2 H 0.88 0.01 1 705 67 ILE HD1 H 0.76 0.01 1 706 67 ILE C C 174.40 0.05 1 707 67 ILE CA C 58.24 0.05 1 708 67 ILE CB C 38.87 0.05 1 709 67 ILE CG2 C 16.93 0.05 1 710 67 ILE N N 124.59 0.05 1 711 68 LEU H H 9.46 0.01 1 712 68 LEU HA H 3.89 0.01 1 713 68 LEU HB2 H 1.99 0.01 1 714 68 LEU HB3 H 1.99 0.01 1 715 68 LEU HG H 1.68 0.01 1 716 68 LEU HD1 H 0.80 0.01 1 717 68 LEU HD2 H 0.66 0.01 1 718 68 LEU C C 176.47 0.05 1 719 68 LEU CA C 55.45 0.05 1 720 68 LEU CB C 38.94 0.05 1 721 68 LEU CG C 26.80 0.05 1 722 68 LEU CD1 C 25.81 0.05 1 723 68 LEU CD2 C 22.70 0.05 1 724 68 LEU N N 122.66 0.05 1 725 69 GLY H H 8.41 0.01 1 726 69 GLY HA2 H 4.36 0.01 2 727 69 GLY HA3 H 3.64 0.01 2 728 69 GLY C C 173.58 0.05 1 729 69 GLY CA C 45.81 0.05 1 730 69 GLY N N 101.61 0.05 1 731 70 ALA H H 8.24 0.01 1 732 70 ALA HA H 4.84 0.01 1 733 70 ALA HB H 1.55 0.01 1 734 70 ALA C C 175.51 0.05 1 735 70 ALA CA C 50.40 0.05 1 736 70 ALA CB C 21.72 0.05 1 737 70 ALA N N 125.07 0.05 1 738 71 ARG H H 8.61 0.01 1 739 71 ARG HA H 4.29 0.01 1 740 71 ARG HB2 H 1.79 0.01 1 741 71 ARG HB3 H 1.71 0.01 1 742 71 ARG HG2 H 1.50 0.01 1 743 71 ARG HG3 H 1.50 0.01 1 744 71 ARG HD2 H 3.28 0.01 1 745 71 ARG HD3 H 3.28 0.01 1 746 71 ARG C C 175.87 0.05 1 747 71 ARG CA C 56.50 0.05 1 748 71 ARG CB C 30.05 0.05 1 749 71 ARG CG C 28.02 0.05 1 750 71 ARG CD C 43.43 0.05 1 751 71 ARG N N 120.73 0.05 1 752 72 ILE H H 8.56 0.01 1 753 72 ILE HA H 4.36 0.01 1 754 72 ILE HB H 1.99 0.01 1 755 72 ILE HG12 H 1.52 0.01 1 756 72 ILE HG13 H 1.31 0.01 1 757 72 ILE HG2 H 1.07 0.01 1 758 72 ILE HD1 H 0.79 0.01 1 759 72 ILE C C 176.30 0.05 1 760 72 ILE CA C 58.68 0.05 1 761 72 ILE CB C 34.58 0.05 1 762 72 ILE CG2 C 17.49 0.05 1 763 72 ILE N N 127.96 0.05 1 764 73 ILE H H 7.57 0.01 1 765 73 ILE HA H 4.28 0.01 1 766 73 ILE HB H 1.89 0.01 1 767 73 ILE HG12 H 1.34 0.01 1 768 73 ILE HG13 H 1.34 0.01 1 769 73 ILE HG2 H 1.13 0.01 1 770 73 ILE HD1 H 0.86 0.01 1 771 73 ILE C C 173.97 0.05 1 772 73 ILE CA C 60.18 0.05 1 773 73 ILE CB C 39.23 0.05 1 774 73 ILE CG2 C 17.58 0.05 1 775 73 ILE CD1 C 13.21 0.05 1 776 73 ILE N N 123.62 0.05 1 777 74 GLY H H 7.37 0.01 1 778 74 GLY HA2 H 2.99 0.01 1 779 74 GLY HA3 H 2.99 0.01 1 780 74 GLY C C 170.15 0.05 1 781 74 GLY CA C 44.53 0.05 1 782 74 GLY N N 105.79 0.05 1 783 75 ILE H H 5.38 0.01 1 784 75 ILE HA H 4.30 0.01 1 785 75 ILE HB H 1.95 0.01 1 786 75 ILE HG12 H 1.62 0.01 1 787 75 ILE HG13 H 1.36 0.01 1 788 75 ILE HG2 H 0.99 0.01 1 789 75 ILE HD1 H 0.85 0.01 1 790 75 ILE CA C 57.17 0.05 1 791 75 ILE CB C 40.00 0.05 1 792 75 ILE N N 120.73 0.05 1 793 76 PRO HA H 4.34 0.01 1 794 76 PRO HB2 H 2.31 0.01 1 795 76 PRO HB3 H 2.21 0.01 1 796 76 PRO HG2 H 2.04 0.01 1 797 76 PRO HG3 H 2.04 0.01 1 798 76 PRO HD2 H 3.06 0.01 1 799 76 PRO HD3 H 3.06 0.01 1 800 77 PRO HA H 4.66 0.01 1 801 77 PRO HB2 H 2.40 0.01 1 802 77 PRO HB3 H 2.40 0.01 1 803 77 PRO HG2 H 1.69 0.01 1 804 77 PRO HG3 H 1.69 0.01 1 805 77 PRO HD2 H 3.62 0.01 1 806 77 PRO HD3 H 3.25 0.01 1 807 77 PRO C C 173.94 0.05 1 808 77 PRO CA C 59.11 0.05 1 809 77 PRO CB C 36.81 0.05 1 810 77 PRO CG C 24.54 0.05 1 811 77 PRO CD C 49.48 0.05 1 812 78 VAL H H 8.10 0.01 1 813 78 VAL HA H 4.42 0.01 1 814 78 VAL HB H 1.38 0.01 1 815 78 VAL HG1 H 0.89 0.01 1 816 78 VAL HG2 H 0.83 0.01 1 817 78 VAL CA C 61.80 0.05 1 818 78 VAL CB C 33.13 0.05 1 819 78 VAL N N 119.79 0.05 1 820 79 PRO HA H 4.85 0.01 1 821 79 PRO HB2 H 2.28 0.01 1 822 79 PRO HB3 H 2.04 0.01 1 823 79 PRO HG2 H 1.94 0.01 1 824 79 PRO HG3 H 1.74 0.01 1 825 79 PRO HD2 H 3.93 0.01 1 826 79 PRO HD3 H 3.93 0.01 1 827 79 PRO C C 176.69 0.05 1 828 79 PRO CA C 61.61 0.05 1 829 79 PRO CB C 32.34 0.05 1 830 79 PRO CG C 25.76 0.05 1 831 79 PRO CD C 49.11 0.05 1 832 80 ILE H H 8.58 0.01 1 833 80 ILE HA H 4.68 0.01 1 834 80 ILE HB H 1.86 0.01 1 835 80 ILE HG12 H 1.56 0.01 1 836 80 ILE HG13 H 1.56 0.01 1 837 80 ILE HG2 H 0.93 0.01 1 838 80 ILE HD1 H 0.84 0.01 1 839 80 ILE C C 175.79 0.05 1 840 80 ILE CA C 57.51 0.05 1 841 80 ILE CB C 38.63 0.05 1 842 80 ILE CG2 C 16.94 0.05 1 843 80 ILE N N 116.39 0.05 1 844 81 GLY H H 9.46 0.01 1 845 81 GLY HA2 H 4.99 0.01 1 846 81 GLY HA3 H 4.99 0.01 1 847 81 GLY C C 172.55 0.05 1 848 81 GLY CA C 44.71 0.05 1 849 81 GLY N N 112.06 0.05 1 850 82 ILE H H 9.35 0.01 1 851 82 ILE HA H 4.76 0.01 1 852 82 ILE HB H 1.70 0.01 1 853 82 ILE HG12 H 1.45 0.01 1 854 82 ILE HG13 H 1.17 0.01 1 855 82 ILE HG2 H 0.91 0.01 1 856 82 ILE HD1 H 0.76 0.01 1 857 82 ILE C C 174.09 0.05 1 858 82 ILE CA C 59.51 0.05 1 859 82 ILE CB C 41.61 0.05 1 860 82 ILE CG2 C 17.84 0.05 1 861 82 ILE N N 123.62 0.05 1 862 83 ASP H H 8.52 0.01 1 863 83 ASP HA H 4.97 0.01 1 864 83 ASP HB2 H 3.45 0.01 1 865 83 ASP HB3 H 2.69 0.01 1 866 83 ASP C C 177.09 0.05 1 867 83 ASP CA C 52.36 0.05 1 868 83 ASP CB C 41.21 0.05 1 869 83 ASP N N 126.03 0.05 1 870 84 GLU H H 9.40 0.01 1 871 84 GLU HA H 4.09 0.01 1 872 84 GLU HB2 H 2.03 0.01 1 873 84 GLU HB3 H 2.03 0.01 1 874 84 GLU HG2 H 2.28 0.01 1 875 84 GLU HG3 H 2.28 0.01 1 876 84 GLU C C 176.95 0.05 1 877 84 GLU CA C 58.75 0.05 1 878 84 GLU CB C 30.15 0.05 1 879 84 GLU CG C 38.06 0.05 1 880 84 GLU N N 123.62 0.05 1 881 85 GLU H H 8.42 0.01 1 882 85 GLU HA H 4.24 0.01 1 883 85 GLU HB2 H 1.96 0.01 1 884 85 GLU HB3 H 1.72 0.01 1 885 85 GLU HG2 H 2.46 0.01 1 886 85 GLU HG3 H 2.32 0.01 1 887 85 GLU C C 178.15 0.05 1 888 85 GLU CA C 58.71 0.05 1 889 85 GLU CB C 29.73 0.05 1 890 85 GLU CG C 36.38 0.05 1 891 85 GLU N N 120.25 0.05 1 892 86 ARG H H 7.88 0.01 1 893 86 ARG HA H 4.24 0.01 1 894 86 ARG HB2 H 1.89 0.01 1 895 86 ARG HB3 H 1.89 0.01 1 896 86 ARG HG2 H 1.56 0.01 1 897 86 ARG HG3 H 1.52 0.01 1 898 86 ARG HD2 H 3.24 0.01 1 899 86 ARG HD3 H 3.24 0.01 1 900 86 ARG C C 175.14 0.05 1 901 86 ARG CA C 56.13 0.05 1 902 86 ARG CB C 31.10 0.05 1 903 86 ARG CG C 28.27 0.05 1 904 86 ARG CD C 43.28 0.05 1 905 86 ARG N N 117.84 0.05 1 906 87 SER H H 7.95 0.01 1 907 87 SER HA H 3.92 0.01 1 908 87 SER HB2 H 3.66 0.01 1 909 87 SER HB3 H 3.66 0.01 1 910 87 SER C C 173.09 0.05 1 911 87 SER CA C 58.85 0.05 1 912 87 SER CB C 62.18 0.05 1 913 87 SER N N 115.91 0.05 1 914 88 THR H H 8.05 0.01 1 915 88 THR HA H 5.48 0.01 1 916 88 THR HB H 4.11 0.01 1 917 88 THR HG2 H 0.86 0.01 1 918 88 THR C C 173.88 0.05 1 919 88 THR CA C 58.27 0.05 1 920 88 THR CB C 72.04 0.05 1 921 88 THR CG2 C 21.45 0.05 1 922 88 THR N N 107.72 0.05 1 923 89 VAL H H 8.64 0.01 1 924 89 VAL HA H 5.21 0.01 1 925 89 VAL HB H 1.84 0.01 1 926 89 VAL HG1 H 0.76 0.01 1 927 89 VAL HG2 H 0.55 0.01 1 928 89 VAL C C 173.05 0.05 1 929 89 VAL CA C 58.86 0.05 1 930 89 VAL CB C 35.32 0.05 1 931 89 VAL CG1 C 21.39 0.05 1 932 89 VAL CG2 C 21.19 0.05 1 933 89 VAL N N 115.43 0.05 1 934 90 MET H H 9.42 0.01 1 935 90 MET HA H 5.61 0.01 1 936 90 MET HB2 H 2.04 0.01 1 937 90 MET HB3 H 2.04 0.01 1 938 90 MET HG2 H 2.34 0.01 1 939 90 MET HG3 H 2.34 0.01 1 940 90 MET C C 174.66 0.05 1 941 90 MET CA C 54.03 0.05 1 942 90 MET CB C 37.10 0.05 1 943 90 MET CG C 31.71 0.05 1 944 90 MET N N 126.03 0.05 1 945 91 ILE H H 9.17 0.01 1 946 91 ILE HA H 5.16 0.01 1 947 91 ILE HB H 1.98 0.01 1 948 91 ILE HG12 H 1.69 0.01 1 949 91 ILE HG13 H 1.69 0.01 1 950 91 ILE HG2 H 1.05 0.01 1 951 91 ILE HD1 H 0.85 0.01 1 952 91 ILE CA C 57.19 0.05 1 953 91 ILE CB C 41.91 0.05 1 954 91 ILE N N 120.73 0.05 1 955 92 PRO HA H 5.54 0.01 1 956 92 PRO HB2 H 2.33 0.01 1 957 92 PRO HB3 H 2.33 0.01 1 958 92 PRO HG2 H 1.42 0.01 1 959 92 PRO HG3 H 1.42 0.01 1 960 92 PRO HD2 H 3.54 0.01 1 961 92 PRO HD3 H 3.54 0.01 1 962 92 PRO C C 173.79 0.05 1 963 92 PRO CA C 60.39 0.05 1 964 92 PRO CB C 28.50 0.05 1 965 93 TYR H H 9.45 0.01 1 966 93 TYR HA H 4.87 0.01 1 967 93 TYR HB2 H 2.86 0.01 1 968 93 TYR HB3 H 2.69 0.01 1 969 93 TYR HD1 H 7.10 0.01 1 970 93 TYR HD2 H 7.10 0.01 1 971 93 TYR HE1 H 6.93 0.01 3 972 93 TYR HE2 H 6.89 0.01 3 973 93 TYR C C 173.96 0.05 1 974 93 TYR CA C 56.60 0.05 1 975 93 TYR CB C 40.98 0.05 1 976 93 TYR CD1 C 131.29 0.05 1 977 93 TYR CD2 C 131.29 0.05 1 978 93 TYR CE1 C 119.53 0.05 3 979 93 TYR CE2 C 118.29 0.05 3 980 93 TYR N N 128.44 0.05 1 981 94 THR H H 8.22 0.01 1 982 94 THR HA H 4.93 0.01 1 983 94 THR HB H 3.93 0.01 1 984 94 THR HG2 H 1.05 0.01 1 985 94 THR C C 175.23 0.05 1 986 94 THR CA C 62.55 0.05 1 987 94 THR CB C 69.77 0.05 1 988 94 THR CG2 C 21.01 0.05 1 989 94 THR N N 127.48 0.05 1 990 95 LYS H H 8.39 0.01 1 991 95 LYS HA H 4.86 0.01 1 992 95 LYS HB2 H 1.62 0.01 1 993 95 LYS HB3 H 1.62 0.01 1 994 95 LYS HG2 H 1.33 0.01 1 995 95 LYS HG3 H 1.33 0.01 1 996 95 LYS HD2 H 1.46 0.01 1 997 95 LYS HD3 H 1.46 0.01 1 998 95 LYS HE2 H 2.93 0.01 1 999 95 LYS HE3 H 2.93 0.01 1 1000 95 LYS CA C 52.50 0.05 1 1001 95 LYS CB C 35.11 0.05 1 1002 95 LYS N N 127.48 0.05 1 1003 96 PRO HA H 4.66 0.01 1 1004 96 PRO HB2 H 2.00 0.01 1 1005 96 PRO HB3 H 2.00 0.01 1 1006 96 PRO HG2 H 1.76 0.01 1 1007 96 PRO HG3 H 1.58 0.01 1 1008 96 PRO HD2 H 3.65 0.01 1 1009 96 PRO HD3 H 3.65 0.01 1 1010 96 PRO C C 175.71 0.05 1 1011 96 PRO CA C 61.77 0.05 1 1012 96 PRO CB C 33.61 0.05 1 1013 97 CYS H H 9.17 0.01 1 1014 97 CYS HA H 4.62 0.01 1 1015 97 CYS HB2 H 2.98 0.01 1 1016 97 CYS HB3 H 2.57 0.01 1 1017 97 CYS C C 177.07 0.05 1 1018 97 CYS CA C 61.80 0.05 1 1019 97 CYS CB C 31.49 0.05 1 1020 97 CYS N N 127.48 0.05 1 1021 98 TYR H H 8.18 0.01 1 1022 98 TYR HA H 4.13 0.01 1 1023 98 TYR HB2 H 3.19 0.01 1 1024 98 TYR HB3 H 2.87 0.01 1 1025 98 TYR HD1 H 7.14 0.01 1 1026 98 TYR HD2 H 7.14 0.01 1 1027 98 TYR HE1 H 6.86 0.01 1 1028 98 TYR HE2 H 6.86 0.01 1 1029 98 TYR C C 174.77 0.05 1 1030 98 TYR CA C 59.01 0.05 1 1031 98 TYR CB C 40.44 0.05 1 1032 98 TYR CD1 C 130.37 0.05 1 1033 98 TYR CD2 C 130.37 0.05 1 1034 98 TYR CE1 C 116.69 0.05 1 1035 98 TYR CE2 C 116.69 0.05 1 1036 98 TYR N N 118.80 0.05 1 1037 99 GLY H H 8.23 0.01 1 1038 99 GLY HA2 H 4.29 0.01 2 1039 99 GLY HA3 H 3.93 0.01 2 1040 99 GLY C C 172.14 0.05 1 1041 99 GLY CA C 45.12 0.05 1 1042 99 GLY N N 108.20 0.05 1 1043 100 THR H H 9.18 0.01 1 1044 100 THR HA H 5.09 0.01 1 1045 100 THR HB H 3.85 0.01 1 1046 100 THR HG2 H 1.10 0.01 1 1047 100 THR C C 173.03 0.05 1 1048 100 THR CA C 62.67 0.05 1 1049 100 THR CB C 70.29 0.05 1 1050 100 THR CG2 C 22.99 0.05 1 1051 100 THR N N 120.73 0.05 1 1052 101 ALA H H 8.74 0.01 1 1053 101 ALA HA H 4.60 0.01 1 1054 101 ALA HB H 1.49 0.01 1 1055 101 ALA C C 177.05 0.05 1 1056 101 ALA CA C 49.53 0.05 1 1057 101 ALA CB C 23.29 0.05 1 1058 101 ALA N N 126.52 0.05 1 1059 102 VAL H H 8.50 0.01 1 1060 102 VAL HA H 4.87 0.01 1 1061 102 VAL HB H 1.87 0.01 1 1062 102 VAL HG1 H 0.86 0.01 1 1063 102 VAL HG2 H 0.79 0.01 1 1064 102 VAL C C 174.84 0.05 1 1065 102 VAL CA C 62.20 0.05 1 1066 102 VAL CB C 32.78 0.05 1 1067 102 VAL CG1 C 21.91 0.05 1 1068 102 VAL N N 118.80 0.05 1 1069 103 VAL H H 8.77 0.01 1 1070 103 VAL HA H 5.30 0.01 1 1071 103 VAL HB H 1.99 0.01 1 1072 103 VAL HG1 H 0.96 0.01 1 1073 103 VAL HG2 H 0.82 0.01 1 1074 103 VAL C C 173.80 0.05 1 1075 103 VAL CA C 59.23 0.05 1 1076 103 VAL CB C 34.77 0.05 1 1077 103 VAL CG1 C 21.50 0.05 1 1078 103 VAL CG2 C 19.97 0.05 1 1079 103 VAL N N 125.07 0.05 1 1080 104 GLU H H 9.43 0.01 1 1081 104 GLU HA H 4.66 0.01 1 1082 104 GLU HB2 H 1.76 0.01 1 1083 104 GLU HB3 H 1.76 0.01 1 1084 104 GLU HG2 H 2.00 0.01 1 1085 104 GLU HG3 H 2.00 0.01 1 1086 104 GLU C C 174.50 0.05 1 1087 104 GLU CA C 53.73 0.05 1 1088 104 GLU CB C 33.78 0.05 1 1089 104 GLU CG C 36.01 0.05 1 1090 104 GLU N N 127.00 0.05 1 1091 105 LEU H H 9.24 0.01 1 1092 105 LEU HA H 5.32 0.01 1 1093 105 LEU HB2 H 1.66 0.01 1 1094 105 LEU HB3 H 1.66 0.01 1 1095 105 LEU HG H 1.16 0.01 1 1096 105 LEU HD1 H 0.70 0.01 1 1097 105 LEU HD2 H 0.70 0.01 1 1098 105 LEU CA C 52.56 0.05 1 1099 105 LEU CB C 43.32 0.05 1 1100 105 LEU N N 126.52 0.05 1 1101 106 PRO HA H 5.04 0.01 1 1102 106 PRO HB2 H 2.34 0.01 1 1103 106 PRO HB3 H 2.07 0.01 1 1104 106 PRO HG2 H 1.69 0.01 2 1105 106 PRO HG3 H 1.46 0.01 2 1106 106 PRO HD2 H 3.65 0.01 1 1107 106 PRO HD3 H 3.63 0.01 1 1108 106 PRO C C 175.92 0.05 1 1109 106 PRO CA C 62.09 0.05 1 1110 106 PRO CB C 31.77 0.05 1 1111 106 PRO CG C 27.19 0.05 1 1112 107 VAL H H 8.43 0.01 1 1113 107 VAL HA H 4.60 0.01 1 1114 107 VAL HB H 1.99 0.01 1 1115 107 VAL HG1 H 0.87 0.01 1 1116 107 VAL HG2 H 0.53 0.01 1 1117 107 VAL C C 174.86 0.05 1 1118 107 VAL CA C 58.59 0.05 1 1119 107 VAL CB C 36.29 0.05 1 1120 107 VAL CG1 C 21.00 0.05 1 1121 107 VAL CG2 C 20.16 0.05 1 1122 107 VAL N N 114.47 0.05 1 1123 108 ASP H H 8.44 0.01 1 1124 108 ASP HA H 4.34 0.01 1 1125 108 ASP HB2 H 3.02 0.01 1 1126 108 ASP HB3 H 2.88 0.01 1 1127 108 ASP CA C 52.72 0.05 1 1128 108 ASP CB C 41.35 0.05 1 1129 108 ASP N N 123.62 0.05 1 1130 109 PRO HA H 4.16 0.01 1 1131 109 PRO HB2 H 2.47 0.01 1 1132 109 PRO HB3 H 2.21 0.01 1 1133 109 PRO HG2 H 2.03 0.01 1 1134 109 PRO HG3 H 2.03 0.01 1 1135 109 PRO HD2 H 3.86 0.01 2 1136 109 PRO HD3 H 3.64 0.01 2 1137 109 PRO C C 176.74 0.05 1 1138 109 PRO CA C 65.83 0.05 1 1139 109 PRO CB C 31.94 0.05 1 1140 109 PRO CG C 27.64 0.05 1 1141 110 GLU H H 9.23 0.01 1 1142 110 GLU HA H 4.11 0.01 1 1143 110 GLU HB2 H 2.03 0.01 1 1144 110 GLU HB3 H 1.96 0.01 1 1145 110 GLU HG2 H 2.38 0.01 1 1146 110 GLU HG3 H 2.38 0.01 1 1147 110 GLU C C 178.84 0.05 1 1148 110 GLU CA C 59.61 0.05 1 1149 110 GLU CB C 28.94 0.05 1 1150 110 GLU CG C 36.82 0.05 1 1151 110 GLU N N 117.84 0.05 1 1152 111 GLU H H 8.02 0.01 1 1153 111 GLU HA H 4.35 0.01 1 1154 111 GLU HB2 H 2.03 0.01 1 1155 111 GLU HB3 H 2.03 0.01 1 1156 111 GLU HG2 H 2.28 0.01 1 1157 111 GLU HG3 H 2.28 0.01 1 1158 111 GLU C C 179.21 0.05 1 1159 111 GLU CA C 57.73 0.05 1 1160 111 GLU CB C 28.81 0.05 1 1161 111 GLU CG C 35.02 0.05 1 1162 111 GLU N N 118.80 0.05 1 1163 112 ILE H H 7.14 0.01 1 1164 112 ILE HA H 3.52 0.01 1 1165 112 ILE HB H 1.11 0.01 1 1166 112 ILE HG12 H 1.63 0.01 1 1167 112 ILE HG13 H 1.58 0.01 1 1168 112 ILE HG2 H 0.88 0.01 1 1169 112 ILE HD1 H 0.71 0.01 1 1170 112 ILE C C 178.06 0.05 1 1171 112 ILE CA C 65.81 0.05 1 1172 112 ILE CB C 36.95 0.05 1 1173 112 ILE CG1 C 27.13 0.05 1 1174 112 ILE CG2 C 17.12 0.05 1 1175 112 ILE N N 119.29 0.05 1 1176 113 GLU H H 7.61 0.01 1 1177 113 GLU HA H 3.95 0.01 1 1178 113 GLU HB2 H 2.25 0.01 1 1179 113 GLU HB3 H 2.25 0.01 1 1180 113 GLU HG2 H 2.44 0.01 1 1181 113 GLU HG3 H 2.44 0.01 1 1182 113 GLU C C 178.65 0.05 1 1183 113 GLU CA C 59.78 0.05 1 1184 113 GLU CB C 29.03 0.05 1 1185 113 GLU CG C 36.19 0.05 1 1186 113 GLU N N 117.84 0.05 1 1187 114 ARG H H 7.50 0.01 1 1188 114 ARG HA H 4.06 0.01 1 1189 114 ARG HB2 H 2.07 0.01 1 1190 114 ARG HB3 H 2.07 0.01 1 1191 114 ARG HG2 H 1.82 0.01 1 1192 114 ARG HG3 H 1.82 0.01 1 1193 114 ARG HD2 H 3.32 0.01 1 1194 114 ARG HD3 H 3.32 0.01 1 1195 114 ARG C C 179.00 0.05 1 1196 114 ARG CA C 59.37 0.05 1 1197 114 ARG CB C 30.32 0.05 1 1198 114 ARG CG C 27.72 0.05 1 1199 114 ARG CD C 44.92 0.05 1 1200 114 ARG N N 117.84 0.05 1 1201 115 ILE H H 7.86 0.01 1 1202 115 ILE HA H 4.07 0.01 1 1203 115 ILE HB H 1.95 0.01 1 1204 115 ILE HG12 H 1.27 0.01 1 1205 115 ILE HG13 H 1.27 0.01 1 1206 115 ILE HG2 H 0.95 0.01 1 1207 115 ILE HD1 H 0.72 0.01 1 1208 115 ILE C C 177.48 0.05 1 1209 115 ILE CA C 65.26 0.05 1 1210 115 ILE CB C 38.00 0.05 1 1211 115 ILE CG2 C 16.60 0.05 1 1212 115 ILE N N 121.21 0.05 1 1213 116 LEU H H 8.18 0.01 1 1214 116 LEU HA H 3.96 0.01 1 1215 116 LEU HB2 H 1.99 0.01 1 1216 116 LEU HB3 H 1.87 0.01 1 1217 116 LEU HG H 1.46 0.01 1 1218 116 LEU HD1 H 0.83 0.01 1 1219 116 LEU HD2 H 0.76 0.01 1 1220 116 LEU C C 177.49 0.05 1 1221 116 LEU CA C 57.45 0.05 1 1222 116 LEU CB C 40.84 0.05 1 1223 116 LEU CG C 25.76 0.05 1 1224 116 LEU CD1 C 22.72 0.05 1 1225 116 LEU N N 117.36 0.05 1 1226 117 GLU H H 7.65 0.01 1 1227 117 GLU HA H 4.21 0.01 1 1228 117 GLU HB2 H 2.58 0.01 1 1229 117 GLU HB3 H 2.38 0.01 1 1230 117 GLU HG2 H 2.83 0.01 1 1231 117 GLU HG3 H 2.83 0.01 1 1232 117 GLU C C 177.95 0.05 1 1233 117 GLU CA C 58.65 0.05 1 1234 117 GLU CB C 29.91 0.05 1 1235 117 GLU CG C 36.44 0.05 1 1236 117 GLU N N 116.88 0.05 1 1237 118 VAL H H 7.44 0.01 1 1238 118 VAL HA H 4.56 0.01 1 1239 118 VAL HB H 2.00 0.01 1 1240 118 VAL HG1 H 1.07 0.01 1 1241 118 VAL HG2 H 0.84 0.01 1 1242 118 VAL C C 175.82 0.05 1 1243 118 VAL CA C 61.17 0.05 1 1244 118 VAL CB C 32.08 0.05 1 1245 118 VAL CG1 C 21.09 0.05 1 1246 118 VAL CG2 C 18.97 0.05 1 1247 118 VAL N N 111.57 0.05 1 1248 119 ALA H H 7.54 0.01 1 1249 119 ALA HA H 4.60 0.01 1 1250 119 ALA HB H 1.40 0.01 1 1251 119 ALA C C 176.54 0.05 1 1252 119 ALA CA C 52.00 0.05 1 1253 119 ALA CB C 20.13 0.05 1 1254 119 ALA N N 124.11 0.05 1 1255 120 GLU H H 8.88 0.01 1 1256 120 GLU HA H 4.76 0.01 1 1257 120 GLU HB2 H 2.73 0.01 1 1258 120 GLU HB3 H 2.73 0.01 1 1259 120 GLU HG2 H 3.06 0.01 1 1260 120 GLU HG3 H 3.06 0.01 1 1261 120 GLU CA C 53.91 0.05 1 1262 120 GLU CB C 30.34 0.05 1 1263 120 GLU N N 121.21 0.05 1 1264 121 PRO HA H 4.52 0.01 1 1265 121 PRO HB2 H 2.15 0.01 1 1266 121 PRO HB3 H 2.15 0.01 1 1267 121 PRO HG2 H 1.90 0.01 1 1268 121 PRO HG3 H 1.90 0.01 1 1269 121 PRO HD2 H 3.77 0.01 1 1270 121 PRO HD3 H 3.34 0.01 1 stop_ save_