data_15456
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
NMR Solution Structure of homodimer protein SO_2176 from Shewanella
oneidensis. Northeast Structural Genomics Consortium Target SoR77.
;
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Ramelot Theresa A. .
2 John Cort R. .
3 Wang Dongyan . .
4 Nwosu Chioma . .
5 Owens Leah . .
6 Xiao Rong . .
7 Liu Jinfeng . .
8 Baran Michael C. .
9 Swapna G.V.T. . .
10 Acton Thomas B. .
11 Rost Burkhard . .
12 Montelione Gaetano T. .
13 Kennedy Michael A. .
stop_
_BMRB_accession_number 15456
_BMRB_flat_file_name bmr15456.str
_Entry_type new
_Submission_date 2007-09-03
_Accession_date 2007-09-03
_Entry_origination author
_NMR_STAR_version 2.1.1
_Experimental_method NMR
_Details "homodimer, all helix"
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
spectral_peak_list 5
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 556
"13C chemical shifts" 345
"15N chemical shifts" 86
stop_
save_
save_entry_citation
_Saveframe_category entry_citation
_Citation_title
;
NMR Solution Structure of homodimer protein SO_2176 from Shewanella
oneidensis. Northeast Structural Genomics Consortium Target SoR77.
;
_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 Ramelot Theresa A. .
2 Cort John R. .
3 Montelione Gaetano A. .
4 Kennedy Michael A. .
stop_
_Journal_abbreviation "Not known"
_Journal_volume ?
_Journal_issue ?
_Journal_CSD ?
_Page_first ?
_Page_last ?
_Year ?
loop_
_Keyword
dimer
helix
stop_
save_
save_assembly
_Saveframe_category molecular_system
_Mol_system_name dimer
loop_
_Mol_system_component_name
_Mol_label
proteinA $protein
proteinB $protein
stop_
_System_molecular_weight 17860
_System_physical_state native
_System_oligomer_state dimer
_System_paramagnetic no
_Details homodimer
save_
save_protein
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common protein
_Molecular_mass 8930
_Mol_thiol_state "all free"
loop_
_Biological_function
unknown
stop_
_Residue_count 80
_Mol_residue_sequence
;
MAIQSKYSNTQVESLIAEIL
VVLEKHKAPTDLSLMALGNC
VTHLLERKVPSESRQAVAEQ
FAKALAQSVKSNLEHHHHHH
;
loop_
_Residue_seq_code
_Residue_label
1 MET 2 ALA 3 ILE 4 GLN 5 SER
6 LYS 7 TYR 8 SER 9 ASN 10 THR
11 GLN 12 VAL 13 GLU 14 SER 15 LEU
16 ILE 17 ALA 18 GLU 19 ILE 20 LEU
21 VAL 22 VAL 23 LEU 24 GLU 25 LYS
26 HIS 27 LYS 28 ALA 29 PRO 30 THR
31 ASP 32 LEU 33 SER 34 LEU 35 MET
36 ALA 37 LEU 38 GLY 39 ASN 40 CYS
41 VAL 42 THR 43 HIS 44 LEU 45 LEU
46 GLU 47 ARG 48 LYS 49 VAL 50 PRO
51 SER 52 GLU 53 SER 54 ARG 55 GLN
56 ALA 57 VAL 58 ALA 59 GLU 60 GLN
61 PHE 62 ALA 63 LYS 64 ALA 65 LEU
66 ALA 67 GLN 68 SER 69 VAL 70 LYS
71 SER 72 ASN 73 LEU 74 GLU 75 HIS
76 HIS 77 HIS 78 HIS 79 HIS 80 HIS
stop_
loop_
_Database_name
_Database_accession_code
_Database_entry_mol_name
SWS Q8EF26 Y2176_SHEON
stop_
save_
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
_Gene_mnemonic
$protein "Shewanella oneidensis" 70863 Bacteria ? Shewanella oneidensis SO_2176
stop_
save_
save_experimental_source
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Vector_name
$protein "recombinant technology" ? Escherichia coli "BL21 DE3 pMGK" pET21
stop_
save_
save_sample_NC
_Saveframe_category sample
_Sample_type solution
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$protein 1 mM "[U-100% 13C; U-100% 15N]"
"sodium chloride" 100 mM "natural abundance"
"ammonium acetate" 20 mM "natural abundance"
"calcium chloride" 5 mM "natural abundance"
DTT 10 mM "natural abundance"
"sodium azide" 0.02 % "natural abundance"
stop_
save_
save_sample_NC50
_Saveframe_category sample
_Sample_type solution
_Details
;
50% NC labeled and 50% unlabeled protein mixed together to form mixed homodimer
;
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$protein 0.5 mM "[U-100% 13C; U-100% 15N]"
$protein 0.5 mM "natural abundance"
"sodium chloride" 100 mM "natural abundance"
"ammonium acetate" 20 mM "natural abundance"
"calcium chloride" 5 mM "natural abundance"
DTT 10 mM "natural abundance"
"sodium azide" 0.02 % "natural abundance"
stop_
save_
save_sample_NC5
_Saveframe_category sample
_Sample_type solution
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$protein 1 mM "[U-5% 13C; U-100% 15N]"
"sodium chloride" 100 mM "natural abundance"
"ammonium acetate" 20 mM "natural abundance"
"calcium chloride" 5 mM "natural abundance"
DTT 10 mM "natural abundance"
"sodium azide" 0.02 % "natural abundance"
stop_
save_
save_sample_NC_in_D2O
_Saveframe_category sample
_Sample_type solution
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$protein 1 mM "[U-100% 13C; U-100% 15N]"
"sodium chloride" 100 mM "natural abundance"
"ammonium acetate" 20 mM "natural abundance"
"calcium chloride" 5 mM "natural abundance"
DTT 10 mM "natural abundance"
"sodium azide" 0.02 % "natural abundance"
stop_
save_
save_NMRPipe
_Saveframe_category software
_Name NMRPipe
_Version linux9
loop_
_Vendor
_Address
_Electronic_address
"Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax" ? ?
stop_
loop_
_Task
processing
stop_
save_
save_VNMR
_Saveframe_category software
_Name VNMR
_Version 6.1C
loop_
_Vendor
_Address
_Electronic_address
Varian ? ?
stop_
loop_
_Task
collection
stop_
save_
save_AutoStructure
_Saveframe_category software
_Name AutoStructure
_Version 2.1.1
loop_
_Vendor
_Address
_Electronic_address
"Huang, Tejero, Powers and Montelione" ? ?
stop_
loop_
_Task
"data analysis"
stop_
save_
save_X-PLOR_NIH
_Saveframe_category software
_Name X-PLOR_NIH
_Version 2.15.0
loop_
_Vendor
_Address
_Electronic_address
"Schwieters, Kuszewski, Tjandra and Clore" ? ?
stop_
loop_
_Task
"structure solution"
stop_
save_
save_CNS
_Saveframe_category software
_Name CNS
_Version 1.1
loop_
_Vendor
_Address
_Electronic_address
"Brunger, Adams, Clore, Gros, Nilges and Read" ? ?
stop_
loop_
_Task
refinement
stop_
_Details "water refinement"
save_
save_SPARKY
_Saveframe_category software
_Name SPARKY
_Version 3.1
loop_
_Vendor
_Address
_Electronic_address
Goddard ? ?
stop_
loop_
_Task
"data analysis"
stop_
save_
save_PSVS
_Saveframe_category software
_Name PSVS
_Version 1.3
loop_
_Vendor
_Address
_Electronic_address
"Bhattacharya and Montelione" ? ?
stop_
loop_
_Task
"structure validation"
stop_
save_
save_AutoAssign
_Saveframe_category software
_Name AutoAssign
_Version 2.3.0
loop_
_Vendor
_Address
_Electronic_address
"Zimmerman, Moseley, Kulikowski and Montelione" ? ?
stop_
loop_
_Task
"chemical shift assignment"
stop_
save_
save_spectrometer_750
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model INOVA
_Field_strength 750
save_
save_spectrometer_600
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model INOVA
_Field_strength 600
save_
save_2D_1H-15N_HSQC_1
_Saveframe_category NMR_applied_experiment
_Experiment_name "2D 1H-15N HSQC"
_Sample_label $sample_NC
save_
save_2D_1H-13C_HSQC_2
_Saveframe_category NMR_applied_experiment
_Experiment_name "2D 1H-13C HSQC"
_Sample_label $sample_NC
save_
save_3D_1H-15N_NOESY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name "3D 1H-15N NOESY"
_Sample_label $sample_NC
save_
save_3D_1H-13C_NOESY_4
_Saveframe_category NMR_applied_experiment
_Experiment_name "3D 1H-13C NOESY"
_Sample_label $sample_NC
save_
save_4D_1H-13C_NOESY_5
_Saveframe_category NMR_applied_experiment
_Experiment_name "4D 1H-13C NOESY"
_Sample_label $sample_NC_in_D2O
save_
save_3D_HNCO_6
_Saveframe_category NMR_applied_experiment
_Experiment_name "3D HNCO"
_Sample_label $sample_NC
save_
save_3D_HNCACB_7
_Saveframe_category NMR_applied_experiment
_Experiment_name "3D HNCACB"
_Sample_label $sample_NC
save_
save_3D_CBCA(CO)NH_8
_Saveframe_category NMR_applied_experiment
_Experiment_name "3D CBCA(CO)NH"
_Sample_label $sample_NC
save_
save_3D_H(CCO)NH_9
_Saveframe_category NMR_applied_experiment
_Experiment_name "3D H(CCO)NH"
_Sample_label $sample_NC50
save_
save_3D_C(CO)NH_10
_Saveframe_category NMR_applied_experiment
_Experiment_name "3D C(CO)NH"
_Sample_label $sample_NC50
save_
save_3D_HBHA(CO)NH_11
_Saveframe_category NMR_applied_experiment
_Experiment_name "3D HBHA(CO)NH"
_Sample_label $sample_NC50
save_
save_3D_HCCH-COSY_12
_Saveframe_category NMR_applied_experiment
_Experiment_name "3D HCCH-COSY"
_Sample_label $sample_NC
save_
save_2D_1H-13C_HSQC_13
_Saveframe_category NMR_applied_experiment
_Experiment_name "2D 1H-13C HSQC"
_Sample_label $sample_NC5
save_
save_2D_1H-15N_HSQC_14
_Saveframe_category NMR_applied_experiment
_Experiment_name "2D 1H-15N HSQC"
_Sample_label $sample_NC_in_D2O
save_
save_2D_1H-15N_HSQC_15
_Saveframe_category NMR_applied_experiment
_Experiment_name "2D 1H-15N HSQC"
_Sample_label $sample_NC50
save_
save_2D_1H-15N_HSQC_16
_Saveframe_category NMR_applied_experiment
_Experiment_name "2D 1H-15N HSQC"
_Sample_label $sample_NC5
save_
save_3D_CCH-TOCSY_17
_Saveframe_category NMR_applied_experiment
_Experiment_name "3D CCH-TOCSY"
_Sample_label $sample_NC50
save_
save_3D_1H-13C_NOESY_18
_Saveframe_category NMR_applied_experiment
_Experiment_name "3D 1H-13C NOESY"
_Sample_label $sample_NC_in_D2O
save_
save_sample_conditions_1
_Saveframe_category sample_conditions
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
temperature 298 1 K
pH 5.5 0.1 pH
pressure 1 ? atm
"ionic strength" 0.1 ? M
stop_
save_
save_chemical_shift_reference_1
_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 0.00 internal direct ? ? ? 1.000000000
DSS C 13 "methyl protons" ppm 0.00 n/a indirect ? ? ? 0.251449530
DSS N 15 "methyl protons" ppm 0.00 n/a indirect ? ? ? 0.101329118
stop_
save_
save_assigned_chem_shift_list_1
_Saveframe_category assigned_chemical_shifts
loop_
_Software_label
$SPARKY
$AutoAssign
stop_
loop_
_Sample_label
$sample_NC
$sample_NC50
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name proteinA
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 2 2 ALA HA H 4.14 0.02 1
2 2 2 ALA HB H 1.51 0.02 1
3 2 2 ALA C C 173.8 0.2 1
4 2 2 ALA CA C 51.8 0.2 1
5 2 2 ALA CB C 19.6 0.2 1
6 3 3 ILE H H 8.54 0.02 1
7 3 3 ILE HA H 4.19 0.02 1
8 3 3 ILE HB H 1.85 0.02 1
9 3 3 ILE HD1 H 0.87 0.02 1
10 3 3 ILE HG12 H 1.21 0.02 2
11 3 3 ILE HG13 H 1.49 0.02 2
12 3 3 ILE HG2 H 0.92 0.02 1
13 3 3 ILE C C 176.0 0.2 1
14 3 3 ILE CA C 61.3 0.2 1
15 3 3 ILE CB C 38.8 0.2 1
16 3 3 ILE CD1 C 13.0 0.2 1
17 3 3 ILE CG1 C 27.4 0.2 1
18 3 3 ILE CG2 C 17.5 0.2 1
19 3 3 ILE N N 120.5 0.2 1
20 4 4 GLN H H 8.57 0.02 1
21 4 4 GLN HA H 4.40 0.02 1
22 4 4 GLN HB2 H 2.01 0.02 2
23 4 4 GLN HB3 H 2.09 0.02 2
24 4 4 GLN HE21 H 7.53 0.02 1
25 4 4 GLN HE22 H 6.90 0.02 1
26 4 4 GLN HG2 H 2.39 0.02 2
27 4 4 GLN HG3 H 2.39 0.02 2
28 4 4 GLN C C 175.7 0.2 1
29 4 4 GLN CA C 55.8 0.2 1
30 4 4 GLN CB C 29.6 0.2 1
31 4 4 GLN CD C 180.5 0.2 1
32 4 4 GLN CG C 33.7 0.2 1
33 4 4 GLN N N 125.1 0.2 1
34 4 4 GLN NE2 N 112.5 0.2 1
35 5 5 SER H H 8.44 0.02 1
36 5 5 SER HA H 4.42 0.02 1
37 5 5 SER HB2 H 3.81 0.02 2
38 5 5 SER HB3 H 3.88 0.02 2
39 5 5 SER C C 174.3 0.2 1
40 5 5 SER CA C 58.2 0.2 1
41 5 5 SER CB C 64.0 0.2 1
42 5 5 SER N N 118.1 0.2 1
43 6 6 LYS H H 8.32 0.02 1
44 6 6 LYS HA H 4.11 0.02 1
45 6 6 LYS HB2 H 1.53 0.02 2
46 6 6 LYS HB3 H 1.53 0.02 2
47 6 6 LYS HD2 H 1.58 0.02 2
48 6 6 LYS HD3 H 1.58 0.02 2
49 6 6 LYS HE2 H 2.92 0.02 2
50 6 6 LYS HE3 H 2.92 0.02 2
51 6 6 LYS HG2 H 1.03 0.02 2
52 6 6 LYS HG3 H 1.15 0.02 2
53 6 6 LYS C C 176.0 0.2 1
54 6 6 LYS CA C 57.2 0.2 1
55 6 6 LYS CB C 33.1 0.2 1
56 6 6 LYS CD C 29.2 0.2 1
57 6 6 LYS CE C 42.1 0.2 1
58 6 6 LYS CG C 24.6 0.2 1
59 6 6 LYS N N 123.6 0.2 1
60 7 7 TYR H H 8.00 0.02 1
61 7 7 TYR HA H 4.80 0.02 1
62 7 7 TYR HB2 H 2.64 0.02 2
63 7 7 TYR HB3 H 3.02 0.02 2
64 7 7 TYR HD1 H 7.08 0.02 3
65 7 7 TYR HD2 H 7.08 0.02 3
66 7 7 TYR HE1 H 6.77 0.02 3
67 7 7 TYR HE2 H 6.77 0.02 3
68 7 7 TYR C C 175.8 0.2 1
69 7 7 TYR CA C 57.0 0.2 1
70 7 7 TYR CB C 39.9 0.2 1
71 7 7 TYR CD1 C 133.6 0.02 3
72 7 7 TYR CD2 C 133.6 0.02 3
73 7 7 TYR CE1 C 118.3 0.02 3
74 7 7 TYR CE2 C 118.3 0.02 3
75 7 7 TYR N N 118.9 0.2 1
76 8 8 SER H H 8.77 0.02 1
77 8 8 SER HA H 4.51 0.02 1
78 8 8 SER HB2 H 3.99 0.02 2
79 8 8 SER HB3 H 4.22 0.02 2
80 8 8 SER C C 175.0 0.2 1
81 8 8 SER CA C 57.5 0.2 1
82 8 8 SER CB C 64.7 0.2 1
83 8 8 SER N N 118.6 0.2 1
84 9 9 ASN H H 8.91 0.02 1
85 9 9 ASN HA H 4.54 0.02 1
86 9 9 ASN HB2 H 2.88 0.02 2
87 9 9 ASN HB3 H 2.88 0.02 2
88 9 9 ASN HD21 H 7.73 0.02 1
89 9 9 ASN HD22 H 6.96 0.02 1
90 9 9 ASN C C 177.2 0.2 1
91 9 9 ASN CA C 55.9 0.2 1
92 9 9 ASN CB C 38.2 0.2 1
93 9 9 ASN CG C 176.5 0.2 1
94 9 9 ASN N N 121.4 0.2 1
95 9 9 ASN ND2 N 113.3 0.2 1
96 10 10 THR H H 8.18 0.02 1
97 10 10 THR HA H 4.07 0.02 1
98 10 10 THR HB H 4.16 0.02 1
99 10 10 THR HG2 H 1.27 0.02 1
100 10 10 THR C C 176.6 0.2 1
101 10 10 THR CA C 65.3 0.2 1
102 10 10 THR CB C 68.8 0.2 1
103 10 10 THR CG2 C 21.8 0.2 1
104 10 10 THR N N 113.5 0.2 1
105 11 11 GLN H H 7.95 0.02 1
106 11 11 GLN HA H 4.16 0.02 1
107 11 11 GLN HB2 H 2.11 0.02 2
108 11 11 GLN HB3 H 2.34 0.02 2
109 11 11 GLN HE21 H 7.66 0.02 1
110 11 11 GLN HE22 H 7.07 0.02 1
111 11 11 GLN HG2 H 2.38 0.02 2
112 11 11 GLN HG3 H 2.48 0.02 2
113 11 11 GLN C C 178.4 0.2 1
114 11 11 GLN CA C 59.0 0.2 1
115 11 11 GLN CB C 29.2 0.2 1
116 11 11 GLN CD C 179.8 0.2 1
117 11 11 GLN CG C 34.7 0.2 1
118 11 11 GLN N N 122.5 0.2 1
119 11 11 GLN NE2 N 111.7 0.2 1
120 12 12 VAL H H 7.85 0.02 1
121 12 12 VAL HA H 3.54 0.02 1
122 12 12 VAL HB H 2.16 0.02 1
123 12 12 VAL HG1 H 0.90 0.02 1
124 12 12 VAL HG2 H 1.01 0.02 1
125 12 12 VAL C C 177.4 0.2 1
126 12 12 VAL CA C 66.4 0.2 1
127 12 12 VAL CB C 32.3 0.2 1
128 12 12 VAL CG1 C 21.2 0.02 1
129 12 12 VAL CG2 C 22.8 0.02 1
130 12 12 VAL N N 119.0 0.2 1
131 13 13 GLU H H 8.55 0.02 1
132 13 13 GLU HA H 3.91 0.02 1
133 13 13 GLU HB2 H 2.06 0.02 2
134 13 13 GLU HB3 H 2.06 0.02 2
135 13 13 GLU HG2 H 2.34 0.02 2
136 13 13 GLU HG3 H 2.41 0.02 2
137 13 13 GLU C C 179.5 0.2 1
138 13 13 GLU CA C 59.7 0.2 1
139 13 13 GLU CB C 29.1 0.2 1
140 13 13 GLU CG C 36.2 0.2 1
141 13 13 GLU N N 118.3 0.2 1
142 14 14 SER H H 8.08 0.02 1
143 14 14 SER HA H 4.26 0.02 1
144 14 14 SER HB2 H 3.98 0.02 2
145 14 14 SER HB3 H 3.98 0.02 2
146 14 14 SER C C 176.2 0.2 1
147 14 14 SER CA C 61.7 0.2 1
148 14 14 SER CB C 62.8 0.2 1
149 14 14 SER N N 114.6 0.2 1
150 15 15 LEU H H 7.11 0.02 1
151 15 15 LEU HA H 3.69 0.02 1
152 15 15 LEU HB2 H 1.44 0.02 2
153 15 15 LEU HB3 H 1.55 0.02 2
154 15 15 LEU HD1 H 0.56 0.02 1
155 15 15 LEU HD2 H 0.51 0.02 1
156 15 15 LEU HG H 1.39 0.02 1
157 15 15 LEU C C 177.8 0.2 1
158 15 15 LEU CA C 57.7 0.2 1
159 15 15 LEU CB C 42.3 0.2 1
160 15 15 LEU CD1 C 24.3 0.02 1
161 15 15 LEU CD2 C 24.8 0.02 1
162 15 15 LEU CG C 26.7 0.2 1
163 15 15 LEU N N 122.2 0.2 1
164 16 16 ILE H H 8.03 0.02 1
165 16 16 ILE HA H 3.22 0.02 1
166 16 16 ILE HB H 1.75 0.02 1
167 16 16 ILE HD1 H 0.81 0.02 1
168 16 16 ILE HG12 H 1.10 0.02 2
169 16 16 ILE HG13 H 1.78 0.02 2
170 16 16 ILE HG2 H 0.81 0.02 1
171 16 16 ILE C C 177.2 0.2 1
172 16 16 ILE CA C 66.0 0.2 1
173 16 16 ILE CB C 39.1 0.2 1
174 16 16 ILE CD1 C 16.6 0.2 1
175 16 16 ILE CG1 C 29.2 0.2 1
176 16 16 ILE CG2 C 16.6 0.2 1
177 16 16 ILE N N 117.9 0.2 1
178 17 17 ALA H H 7.96 0.02 1
179 17 17 ALA HA H 3.93 0.02 1
180 17 17 ALA HB H 1.48 0.02 1
181 17 17 ALA C C 180.6 0.2 1
182 17 17 ALA CA C 55.4 0.2 1
183 17 17 ALA CB C 18.0 0.2 1
184 17 17 ALA N N 118.3 0.2 1
185 18 18 GLU H H 7.63 0.02 1
186 18 18 GLU HA H 4.03 0.02 1
187 18 18 GLU HB2 H 2.09 0.02 2
188 18 18 GLU HB3 H 2.14 0.02 2
189 18 18 GLU HG2 H 2.34 0.02 2
190 18 18 GLU HG3 H 2.60 0.02 2
191 18 18 GLU C C 179.4 0.2 1
192 18 18 GLU CA C 59.8 0.2 1
193 18 18 GLU CB C 30.3 0.2 1
194 18 18 GLU CG C 37.3 0.2 1
195 18 18 GLU N N 116.3 0.2 1
196 19 19 ILE H H 8.11 0.02 1
197 19 19 ILE HA H 3.59 0.02 1
198 19 19 ILE HB H 2.03 0.02 1
199 19 19 ILE HD1 H 0.66 0.02 1
200 19 19 ILE HG12 H 0.78 0.02 2
201 19 19 ILE HG13 H 2.03 0.02 2
202 19 19 ILE HG2 H 0.89 0.02 1
203 19 19 ILE C C 177.8 0.2 1
204 19 19 ILE CA C 66.5 0.2 1
205 19 19 ILE CB C 37.5 0.2 1
206 19 19 ILE CD1 C 13.6 0.2 1
207 19 19 ILE CG1 C 29.5 0.2 1
208 19 19 ILE CG2 C 18.7 0.2 1
209 19 19 ILE N N 121.1 0.2 1
210 20 20 LEU H H 8.48 0.02 1
211 20 20 LEU HA H 4.02 0.02 1
212 20 20 LEU HB2 H 1.44 0.02 2
213 20 20 LEU HB3 H 1.93 0.02 2
214 20 20 LEU HD1 H 0.51 0.02 1
215 20 20 LEU HD2 H 0.77 0.02 1
216 20 20 LEU HG H 2.03 0.02 1
217 20 20 LEU C C 180.5 0.2 1
218 20 20 LEU CA C 58.6 0.2 1
219 20 20 LEU CB C 40.4 0.2 1
220 20 20 LEU CD1 C 25.8 0.02 1
221 20 20 LEU CD2 C 22.3 0.02 1
222 20 20 LEU CG C 26.3 0.2 1
223 20 20 LEU N N 118.3 0.2 1
224 21 21 VAL H H 7.81 0.02 1
225 21 21 VAL HA H 3.77 0.02 1
226 21 21 VAL HB H 2.27 0.02 1
227 21 21 VAL HG1 H 1.00 0.02 2
228 21 21 VAL HG2 H 1.13 0.02 2
229 21 21 VAL C C 178.2 0.2 1
230 21 21 VAL CA C 66.8 0.2 1
231 21 21 VAL CB C 31.6 0.2 1
232 21 21 VAL CG1 C 21.6 0.02 1
233 21 21 VAL CG2 C 23.6 0.02 1
234 21 21 VAL N N 119.7 0.2 1
235 22 22 VAL H H 7.53 0.02 1
236 22 22 VAL HA H 3.61 0.02 1
237 22 22 VAL HB H 2.49 0.02 1
238 22 22 VAL HG1 H 0.93 0.02 1
239 22 22 VAL HG2 H 1.15 0.02 1
240 22 22 VAL C C 178.5 0.2 1
241 22 22 VAL CA C 67.3 0.2 1
242 22 22 VAL CB C 31.5 0.2 1
243 22 22 VAL CG1 C 22.5 0.02 1
244 22 22 VAL CG2 C 22.9 0.02 1
245 22 22 VAL N N 121.4 0.2 1
246 23 23 LEU H H 7.61 0.02 1
247 23 23 LEU HA H 3.88 0.02 1
248 23 23 LEU HB2 H 1.59 0.02 2
249 23 23 LEU HB3 H 2.09 0.02 2
250 23 23 LEU HD1 H 0.94 0.02 1
251 23 23 LEU HD2 H 0.85 0.02 1
252 23 23 LEU HG H 1.98 0.02 1
253 23 23 LEU C C 179.7 0.2 1
254 23 23 LEU CA C 58.4 0.2 1
255 23 23 LEU CB C 40.9 0.2 1
256 23 23 LEU CD1 C 26.1 0.02 1
257 23 23 LEU CD2 C 22.5 0.02 1
258 23 23 LEU CG C 26.6 0.2 1
259 23 23 LEU N N 116.8 0.2 1
260 24 24 GLU H H 8.16 0.02 1
261 24 24 GLU HA H 4.17 0.02 1
262 24 24 GLU HB2 H 2.13 0.02 2
263 24 24 GLU HB3 H 2.16 0.02 2
264 24 24 GLU HG2 H 2.31 0.02 2
265 24 24 GLU HG3 H 2.39 0.02 2
266 24 24 GLU C C 180.9 0.2 1
267 24 24 GLU CA C 59.0 0.2 1
268 24 24 GLU CB C 29.7 0.2 1
269 24 24 GLU CG C 36.0 0.2 1
270 24 24 GLU N N 119.2 0.2 1
271 25 25 LYS H H 8.98 0.02 1
272 25 25 LYS HA H 4.05 0.02 1
273 25 25 LYS HB2 H 1.85 0.02 2
274 25 25 LYS HB3 H 2.01 0.02 2
275 25 25 LYS HD2 H 1.63 0.02 2
276 25 25 LYS HD3 H 1.63 0.02 2
277 25 25 LYS HE2 H 2.88 0.02 2
278 25 25 LYS HE3 H 2.88 0.02 2
279 25 25 LYS HG2 H 1.33 0.02 2
280 25 25 LYS HG3 H 1.45 0.02 2
281 25 25 LYS C C 178.6 0.2 1
282 25 25 LYS CA C 59.3 0.2 1
283 25 25 LYS CB C 32.1 0.2 1
284 25 25 LYS CD C 29.5 0.2 1
285 25 25 LYS CE C 42.0 0.2 1
286 25 25 LYS CG C 25.0 0.2 1
287 25 25 LYS N N 122.9 0.2 1
288 26 26 HIS H H 7.40 0.02 1
289 26 26 HIS HA H 4.46 0.02 1
290 26 26 HIS HB2 H 2.92 0.02 2
291 26 26 HIS HB3 H 3.43 0.02 2
292 26 26 HIS HD2 H 7.62 0.02 1
293 26 26 HIS HE1 H 8.28 0.02 1
294 26 26 HIS C C 173.6 0.2 1
295 26 26 HIS CA C 56.5 0.2 1
296 26 26 HIS CB C 29.2 0.2 1
297 26 26 HIS CD2 C 121.3 0.2 1
298 26 26 HIS CE1 C 137.5 0.2 1
299 26 26 HIS N N 113.8 0.2 1
300 27 27 LYS H H 8.20 0.02 1
301 27 27 LYS HA H 3.95 0.02 1
302 27 27 LYS HB2 H 1.94 0.02 2
303 27 27 LYS HB3 H 1.94 0.02 2
304 27 27 LYS HD2 H 1.67 0.02 2
305 27 27 LYS HD3 H 1.78 0.02 2
306 27 27 LYS HE2 H 3.03 0.02 2
307 27 27 LYS HE3 H 3.03 0.02 2
308 27 27 LYS HG2 H 1.41 0.02 2
309 27 27 LYS HG3 H 1.41 0.02 2
310 27 27 LYS C C 176.5 0.2 1
311 27 27 LYS CA C 56.6 0.2 1
312 27 27 LYS CB C 29.6 0.2 1
313 27 27 LYS CD C 29.3 0.2 1
314 27 27 LYS CE C 42.4 0.2 1
315 27 27 LYS CG C 24.9 0.2 1
316 27 27 LYS N N 119.5 0.2 1
317 28 28 ALA H H 7.76 0.02 1
318 28 28 ALA HA H 4.49 0.02 1
319 28 28 ALA HB H 1.20 0.02 1
320 28 28 ALA CA C 51.0 0.2 1
321 28 28 ALA CB C 19.2 0.2 1
322 28 28 ALA N N 121.5 0.2 1
323 29 29 PRO HA H 4.72 0.02 1
324 29 29 PRO HB2 H 2.20 0.02 2
325 29 29 PRO HB3 H 2.62 0.02 2
326 29 29 PRO HD2 H 3.49 0.02 2
327 29 29 PRO HD3 H 4.31 0.02 2
328 29 29 PRO HG2 H 2.18 0.02 2
329 29 29 PRO HG3 H 2.29 0.02 2
330 29 29 PRO C C 177.4 0.2 1
331 29 29 PRO CA C 62.1 0.2 1
332 29 29 PRO CB C 33.0 0.2 1
333 29 29 PRO CD C 51.4 0.2 1
334 29 29 PRO CG C 28.0 0.2 1
335 30 30 THR H H 8.83 0.02 1
336 30 30 THR HA H 3.68 0.02 1
337 30 30 THR HB H 4.11 0.02 1
338 30 30 THR HG2 H 1.03 0.02 1
339 30 30 THR C C 175.2 0.2 1
340 30 30 THR CA C 67.4 0.2 1
341 30 30 THR CB C 68.5 0.2 1
342 30 30 THR CG2 C 22.3 0.2 1
343 30 30 THR N N 120.4 0.2 1
344 31 31 ASP H H 8.88 0.02 1
345 31 31 ASP HA H 4.22 0.02 1
346 31 31 ASP HB2 H 2.79 0.02 2
347 31 31 ASP HB3 H 2.88 0.02 2
348 31 31 ASP C C 179.0 0.2 1
349 31 31 ASP CA C 57.4 0.2 1
350 31 31 ASP CB C 38.7 0.2 1
351 31 31 ASP N N 118.6 0.2 1
352 32 32 LEU H H 7.54 0.02 1
353 32 32 LEU HA H 3.97 0.02 1
354 32 32 LEU HB2 H 1.47 0.02 2
355 32 32 LEU HB3 H 0.89 0.02 2
356 32 32 LEU HD1 H 0.61 0.02 1
357 32 32 LEU HD2 H 0.67 0.02 1
358 32 32 LEU HG H 1.31 0.02 1
359 32 32 LEU C C 178.1 0.2 1
360 32 32 LEU CA C 57.5 0.2 1
361 32 32 LEU CB C 40.6 0.2 1
362 32 32 LEU CD1 C 23.8 0.02 1
363 32 32 LEU CD2 C 25.2 0.02 1
364 32 32 LEU CG C 27.0 0.2 1
365 32 32 LEU N N 124.3 0.2 1
366 33 33 SER H H 8.42 0.02 1
367 33 33 SER HA H 3.86 0.02 1
368 33 33 SER HB2 H 3.56 0.02 2
369 33 33 SER HB3 H 4.15 0.02 2
370 33 33 SER C C 175.9 0.2 1
371 33 33 SER CA C 63.1 0.2 1
372 33 33 SER CB C 62.9 0.2 1
373 33 33 SER N N 116.0 0.2 1
374 34 34 LEU H H 8.40 0.02 1
375 34 34 LEU HA H 4.01 0.02 1
376 34 34 LEU HB2 H 1.60 0.02 2
377 34 34 LEU HB3 H 2.00 0.02 2
378 34 34 LEU HD1 H 0.72 0.02 1
379 34 34 LEU HD2 H 0.64 0.02 1
380 34 34 LEU HG H 1.77 0.02 1
381 34 34 LEU C C 179.5 0.2 1
382 34 34 LEU CA C 58.7 0.2 1
383 34 34 LEU CB C 41.5 0.2 1
384 34 34 LEU CD1 C 25.7 0.02 1
385 34 34 LEU CD2 C 24.0 0.02 1
386 34 34 LEU CG C 27.2 0.2 1
387 34 34 LEU N N 120.4 0.2 1
388 35 35 MET H H 7.97 0.02 1
389 35 35 MET HA H 4.21 0.02 1
390 35 35 MET HB2 H 2.16 0.02 2
391 35 35 MET HB3 H 2.31 0.02 2
392 35 35 MET HE H 2.14 0.02 1
393 35 35 MET HG2 H 2.49 0.02 2
394 35 35 MET HG3 H 2.70 0.02 2
395 35 35 MET C C 178.9 0.2 1
396 35 35 MET CA C 59.1 0.2 1
397 35 35 MET CB C 33.1 0.2 1
398 35 35 MET CE C 17.1 0.2 1
399 35 35 MET CG C 31.6 0.2 1
400 35 35 MET N N 120.3 0.2 1
401 36 36 ALA H H 8.71 0.02 1
402 36 36 ALA HA H 3.90 0.02 1
403 36 36 ALA HB H 1.34 0.02 1
404 36 36 ALA C C 179.7 0.2 1
405 36 36 ALA CA C 55.4 0.2 1
406 36 36 ALA CB C 18.6 0.2 1
407 36 36 ALA N N 121.7 0.2 1
408 37 37 LEU H H 8.75 0.02 1
409 37 37 LEU HA H 3.98 0.02 1
410 37 37 LEU HB2 H 1.30 0.02 2
411 37 37 LEU HB3 H 2.08 0.02 2
412 37 37 LEU HD1 H 0.76 0.02 1
413 37 37 LEU HD2 H 0.94 0.02 1
414 37 37 LEU HG H 1.93 0.02 1
415 37 37 LEU C C 179.6 0.2 1
416 37 37 LEU CA C 59.0 0.2 1
417 37 37 LEU CB C 42.0 0.2 1
418 37 37 LEU CD1 C 26.8 0.02 1
419 37 37 LEU CD2 C 24.0 0.02 1
420 37 37 LEU CG C 27.6 0.2 1
421 37 37 LEU N N 118.1 0.2 1
422 38 38 GLY H H 8.78 0.02 1
423 38 38 GLY HA2 H 3.65 0.02 2
424 38 38 GLY HA3 H 3.94 0.02 2
425 38 38 GLY C C 175.6 0.2 1
426 38 38 GLY CA C 48.3 0.2 1
427 38 38 GLY N N 105.6 0.2 1
428 39 39 ASN H H 8.18 0.02 1
429 39 39 ASN HA H 4.55 0.02 1
430 39 39 ASN HB2 H 2.60 0.02 2
431 39 39 ASN HB3 H 2.85 0.02 2
432 39 39 ASN HD21 H 7.12 0.02 1
433 39 39 ASN HD22 H 7.05 0.02 1
434 39 39 ASN C C 178.4 0.2 1
435 39 39 ASN CA C 56.0 0.2 1
436 39 39 ASN CB C 39.2 0.2 1
437 39 39 ASN CG C 175.9 0.2 1
438 39 39 ASN N N 120.0 0.2 1
439 39 39 ASN ND2 N 110.5 0.2 1
440 40 40 CYS H H 8.42 0.02 1
441 40 40 CYS HA H 4.01 0.02 1
442 40 40 CYS HB2 H 2.59 0.02 2
443 40 40 CYS HB3 H 3.41 0.02 2
444 40 40 CYS C C 176.0 0.2 1
445 40 40 CYS CA C 65.3 0.2 1
446 40 40 CYS CB C 27.2 0.2 1
447 40 40 CYS N N 120.2 0.2 1
448 41 41 VAL H H 7.83 0.02 1
449 41 41 VAL HA H 3.25 0.02 1
450 41 41 VAL HB H 2.28 0.02 1
451 41 41 VAL HG1 H 0.26 0.02 1
452 41 41 VAL HG2 H 0.92 0.02 1
453 41 41 VAL C C 177.5 0.2 1
454 41 41 VAL CA C 67.5 0.2 1
455 41 41 VAL CB C 30.8 0.2 1
456 41 41 VAL CG1 C 21.0 0.02 1
457 41 41 VAL CG2 C 23.7 0.02 1
458 41 41 VAL N N 119.4 0.2 1
459 42 42 THR H H 8.27 0.02 1
460 42 42 THR HA H 3.52 0.02 1
461 42 42 THR HB H 4.18 0.02 1
462 42 42 THR HG2 H 1.12 0.02 1
463 42 42 THR C C 176.2 0.2 1
464 42 42 THR CA C 67.8 0.2 1
465 42 42 THR CB C 67.8 0.2 1
466 42 42 THR CG2 C 22.1 0.2 1
467 42 42 THR N N 113.6 0.2 1
468 43 43 HIS H H 8.25 0.02 1
469 43 43 HIS HA H 4.31 0.02 1
470 43 43 HIS HB2 H 3.29 0.02 2
471 43 43 HIS HB3 H 3.29 0.02 2
472 43 43 HIS HD2 H 6.88 0.02 1
473 43 43 HIS HE1 H 8.41 0.02 1
474 43 43 HIS C C 177.2 0.2 1
475 43 43 HIS CA C 59.3 0.2 1
476 43 43 HIS CB C 28.9 0.2 1
477 43 43 HIS CD2 C 120.1 0.2 1
478 43 43 HIS CE1 C 136.4 0.2 1
479 43 43 HIS N N 120.0 0.2 1
480 43 43 HIS ND1 N 184.3 0.2 1
481 43 43 HIS NE2 N 195.8 0.2 1
482 44 44 LEU H H 8.07 0.02 1
483 44 44 LEU HA H 3.96 0.02 1
484 44 44 LEU HB2 H 1.38 0.02 2
485 44 44 LEU HB3 H 1.86 0.02 2
486 44 44 LEU HD1 H 0.81 0.02 1
487 44 44 LEU HD2 H 0.87 0.02 1
488 44 44 LEU HG H 1.78 0.02 1
489 44 44 LEU C C 179.3 0.2 1
490 44 44 LEU CA C 58.4 0.2 1
491 44 44 LEU CB C 42.2 0.2 1
492 44 44 LEU CD1 C 26.1 0.02 1
493 44 44 LEU CD2 C 24.0 0.02 1
494 44 44 LEU CG C 27.3 0.2 1
495 44 44 LEU N N 119.4 0.2 1
496 45 45 LEU H H 8.41 0.02 1
497 45 45 LEU HA H 3.85 0.02 1
498 45 45 LEU HB2 H 1.10 0.02 2
499 45 45 LEU HB3 H 1.96 0.02 2
500 45 45 LEU HD1 H 0.67 0.02 1
501 45 45 LEU HD2 H 0.73 0.02 1
502 45 45 LEU HG H 1.82 0.02 1
503 45 45 LEU C C 178.7 0.2 1
504 45 45 LEU CA C 58.2 0.2 1
505 45 45 LEU CB C 41.8 0.2 1
506 45 45 LEU CD1 C 26.2 0.02 1
507 45 45 LEU CD2 C 24.2 0.02 1
508 45 45 LEU CG C 27.0 0.2 1
509 45 45 LEU N N 118.1 0.2 1
510 46 46 GLU H H 8.12 0.02 1
511 46 46 GLU HA H 3.74 0.02 1
512 46 46 GLU HB2 H 1.96 0.02 2
513 46 46 GLU HB3 H 2.10 0.02 2
514 46 46 GLU HG2 H 2.19 0.02 2
515 46 46 GLU HG3 H 2.42 0.02 2
516 46 46 GLU C C 178.0 0.2 1
517 46 46 GLU CA C 58.9 0.2 1
518 46 46 GLU CB C 29.7 0.2 1
519 46 46 GLU CG C 36.5 0.2 1
520 46 46 GLU N N 115.0 0.2 1
521 47 47 ARG H H 7.74 0.02 1
522 47 47 ARG HA H 4.27 0.02 1
523 47 47 ARG HB2 H 1.69 0.02 2
524 47 47 ARG HB3 H 1.84 0.02 2
525 47 47 ARG HD2 H 2.96 0.02 2
526 47 47 ARG HD3 H 3.05 0.02 2
527 47 47 ARG HE H 7.27 0.02 1
528 47 47 ARG HG2 H 1.53 0.02 2
529 47 47 ARG HG3 H 1.53 0.02 2
530 47 47 ARG C C 178.5 0.2 1
531 47 47 ARG CA C 57.0 0.2 1
532 47 47 ARG CB C 31.6 0.2 1
533 47 47 ARG CD C 42.8 0.2 1
534 47 47 ARG CG C 27.1 0.2 1
535 47 47 ARG N N 114.0 0.2 1
536 47 47 ARG NE N 84.6 0.2 1
537 48 48 LYS H H 8.21 0.02 1
538 48 48 LYS HA H 4.62 0.02 1
539 48 48 LYS HB2 H 1.88 0.02 2
540 48 48 LYS HB3 H 2.05 0.02 2
541 48 48 LYS HD2 H 1.62 0.02 2
542 48 48 LYS HD3 H 1.67 0.02 2
543 48 48 LYS HE2 H 2.91 0.02 2
544 48 48 LYS HE3 H 3.00 0.02 2
545 48 48 LYS HG2 H 1.35 0.02 2
546 48 48 LYS HG3 H 1.53 0.02 2
547 48 48 LYS C C 176.4 0.2 1
548 48 48 LYS CA C 55.5 0.2 1
549 48 48 LYS CB C 34.5 0.2 1
550 48 48 LYS CD C 28.3 0.2 1
551 48 48 LYS CE C 42.1 0.2 1
552 48 48 LYS CG C 24.8 0.2 1
553 48 48 LYS N N 114.0 0.2 1
554 49 49 VAL H H 7.63 0.02 1
555 49 49 VAL HA H 4.71 0.02 1
556 49 49 VAL HB H 2.48 0.02 1
557 49 49 VAL HG1 H 1.02 0.02 1
558 49 49 VAL HG2 H 0.98 0.02 1
559 49 49 VAL CA C 59.4 0.2 1
560 49 49 VAL CB C 33.6 0.2 1
561 49 49 VAL CG1 C 20.7 0.02 1
562 49 49 VAL CG2 C 21.9 0.02 1
563 49 49 VAL N N 121.8 0.2 1
564 50 50 PRO HA H 4.46 0.02 1
565 50 50 PRO HB2 H 2.04 0.02 2
566 50 50 PRO HB3 H 2.48 0.02 2
567 50 50 PRO HD2 H 3.70 0.02 2
568 50 50 PRO HD3 H 3.94 0.02 2
569 50 50 PRO HG2 H 2.04 0.02 2
570 50 50 PRO HG3 H 2.09 0.02 2
571 50 50 PRO C C 177.9 0.2 1
572 50 50 PRO CA C 63.2 0.2 1
573 50 50 PRO CB C 32.9 0.2 1
574 50 50 PRO CD C 51.8 0.2 1
575 50 50 PRO CG C 27.8 0.2 1
576 51 51 SER H H 8.95 0.02 1
577 51 51 SER HA H 3.91 0.02 1
578 51 51 SER HB2 H 3.72 0.02 2
579 51 51 SER HB3 H 3.72 0.02 2
580 51 51 SER C C 176.3 0.2 1
581 51 51 SER CA C 62.8 0.2 1
582 51 51 SER CB C 62.7 0.2 1
583 51 51 SER N N 119.0 0.2 1
584 52 52 GLU H H 9.48 0.02 1
585 52 52 GLU HA H 4.22 0.02 1
586 52 52 GLU HB2 H 2.11 0.02 2
587 52 52 GLU HB3 H 2.11 0.02 2
588 52 52 GLU HG2 H 2.38 0.02 2
589 52 52 GLU HG3 H 2.38 0.02 2
590 52 52 GLU C C 177.0 0.2 1
591 52 52 GLU CA C 59.2 0.2 1
592 52 52 GLU CB C 28.7 0.2 1
593 52 52 GLU CG C 36.0 0.2 1
594 52 52 GLU N N 118.9 0.2 1
595 53 53 SER H H 7.77 0.02 1
596 53 53 SER HA H 4.94 0.02 1
597 53 53 SER HB2 H 3.72 0.02 2
598 53 53 SER HB3 H 3.97 0.02 2
599 53 53 SER C C 174.2 0.2 1
600 53 53 SER CA C 58.2 0.2 1
601 53 53 SER CB C 64.8 0.2 1
602 53 53 SER N N 112.5 0.2 1
603 54 54 ARG H H 7.38 0.02 1
604 54 54 ARG HA H 3.63 0.02 1
605 54 54 ARG HB2 H 1.60 0.02 2
606 54 54 ARG HB3 H 1.97 0.02 2
607 54 54 ARG HD2 H 2.95 0.02 2
608 54 54 ARG HD3 H 3.20 0.02 2
609 54 54 ARG HE H 6.69 0.02 1
610 54 54 ARG HG2 H 1.50 0.02 2
611 54 54 ARG HG3 H 1.59 0.02 2
612 54 54 ARG HH11 H 7.26 0.02 2
613 54 54 ARG HH12 H 7.26 0.02 2
614 54 54 ARG HH21 H 7.26 0.02 2
615 54 54 ARG HH22 H 7.26 0.02 2
616 54 54 ARG C C 177.2 0.2 1
617 54 54 ARG CA C 61.4 0.2 1
618 54 54 ARG CB C 31.2 0.2 1
619 54 54 ARG CD C 44.0 0.2 1
620 54 54 ARG CG C 28.7 0.2 1
621 54 54 ARG N N 122.1 0.2 1
622 54 54 ARG NE N 85.6 0.2 1
623 55 55 GLN H H 9.01 0.02 1
624 55 55 GLN HA H 3.84 0.02 1
625 55 55 GLN HB2 H 2.03 0.02 2
626 55 55 GLN HB3 H 2.05 0.02 2
627 55 55 GLN HE21 H 7.73 0.02 1
628 55 55 GLN HE22 H 6.79 0.02 1
629 55 55 GLN HG2 H 2.32 0.02 2
630 55 55 GLN HG3 H 2.32 0.02 2
631 55 55 GLN C C 178.0 0.2 1
632 55 55 GLN CA C 59.7 0.2 1
633 55 55 GLN CB C 28.1 0.2 1
634 55 55 GLN CD C 179.5 0.2 1
635 55 55 GLN CG C 33.9 0.2 1
636 55 55 GLN N N 118.0 0.2 1
637 55 55 GLN NE2 N 111.2 0.2 1
638 56 56 ALA H H 8.28 0.02 1
639 56 56 ALA HA H 4.19 0.02 1
640 56 56 ALA HB H 1.50 0.02 1
641 56 56 ALA C C 181.2 0.2 1
642 56 56 ALA CA C 55.2 0.2 1
643 56 56 ALA CB C 17.9 0.2 1
644 56 56 ALA N N 122.3 0.2 1
645 57 57 VAL H H 8.15 0.02 1
646 57 57 VAL HA H 3.74 0.02 1
647 57 57 VAL HB H 1.97 0.02 1
648 57 57 VAL HG1 H 0.92 0.02 1
649 57 57 VAL HG2 H 1.10 0.02 1
650 57 57 VAL C C 178.9 0.2 1
651 57 57 VAL CA C 66.7 0.2 1
652 57 57 VAL CB C 31.7 0.2 1
653 57 57 VAL CG1 C 22.3 0.02 1
654 57 57 VAL CG2 C 23.1 0.02 1
655 57 57 VAL N N 119.6 0.2 1
656 58 58 ALA H H 8.37 0.02 1
657 58 58 ALA HA H 3.91 0.02 1
658 58 58 ALA HB H 1.46 0.02 1
659 58 58 ALA C C 179.5 0.2 1
660 58 58 ALA CA C 55.8 0.2 1
661 58 58 ALA CB C 18.5 0.2 1
662 58 58 ALA N N 123.0 0.2 1
663 59 59 GLU H H 8.63 0.02 1
664 59 59 GLU HA H 4.10 0.02 1
665 59 59 GLU HB2 H 2.13 0.02 2
666 59 59 GLU HB3 H 2.23 0.02 2
667 59 59 GLU HG2 H 2.32 0.02 2
668 59 59 GLU HG3 H 2.53 0.02 2
669 59 59 GLU C C 179.4 0.2 1
670 59 59 GLU CA C 59.6 0.2 1
671 59 59 GLU CB C 29.3 0.2 1
672 59 59 GLU CG C 36.7 0.2 1
673 59 59 GLU N N 118.4 0.2 1
674 60 60 GLN H H 8.28 0.02 1
675 60 60 GLN HA H 4.09 0.02 1
676 60 60 GLN HB2 H 2.29 0.02 2
677 60 60 GLN HB3 H 2.29 0.02 2
678 60 60 GLN HE21 H 7.48 0.02 1
679 60 60 GLN HE22 H 6.88 0.02 1
680 60 60 GLN HG2 H 2.51 0.02 2
681 60 60 GLN HG3 H 2.58 0.02 2
682 60 60 GLN C C 178.7 0.2 1
683 60 60 GLN CA C 59.1 0.2 1
684 60 60 GLN CB C 28.1 0.2 1
685 60 60 GLN CD C 180.1 0.2 1
686 60 60 GLN CG C 33.8 0.2 1
687 60 60 GLN N N 120.4 0.2 1
688 60 60 GLN NE2 N 111.5 0.2 1
689 61 61 PHE H H 8.40 0.02 1
690 61 61 PHE HA H 4.16 0.02 1
691 61 61 PHE HB2 H 3.19 0.02 2
692 61 61 PHE HB3 H 3.44 0.02 2
693 61 61 PHE HD1 H 7.18 0.02 3
694 61 61 PHE HD2 H 7.18 0.02 3
695 61 61 PHE HE1 H 7.41 0.02 3
696 61 61 PHE HE2 H 7.41 0.02 3
697 61 61 PHE HZ H 6.94 0.02 1
698 61 61 PHE C C 177.6 0.2 1
699 61 61 PHE CA C 61.4 0.2 1
700 61 61 PHE CB C 39.1 0.2 1
701 61 61 PHE CD1 C 132.1 0.02 3
702 61 61 PHE CD2 C 132.1 0.02 3
703 61 61 PHE CE1 C 131.0 0.02 3
704 61 61 PHE CE2 C 131.0 0.02 3
705 61 61 PHE CZ C 129.1 0.2 1
706 61 61 PHE N N 122.0 0.2 1
707 62 62 ALA H H 8.62 0.02 1
708 62 62 ALA HA H 3.98 0.02 1
709 62 62 ALA HB H 1.72 0.02 1
710 62 62 ALA C C 179.7 0.2 1
711 62 62 ALA CA C 55.5 0.2 1
712 62 62 ALA CB C 18.9 0.2 1
713 62 62 ALA N N 122.0 0.2 1
714 63 63 LYS H H 8.47 0.02 1
715 63 63 LYS HA H 4.05 0.02 1
716 63 63 LYS HB2 H 1.89 0.02 2
717 63 63 LYS HB3 H 1.95 0.02 2
718 63 63 LYS HD2 H 1.69 0.02 2
719 63 63 LYS HD3 H 1.69 0.02 2
720 63 63 LYS HE2 H 2.96 0.02 2
721 63 63 LYS HE3 H 2.96 0.02 2
722 63 63 LYS HG2 H 1.42 0.02 2
723 63 63 LYS HG3 H 1.63 0.02 2
724 63 63 LYS C C 179.2 0.2 1
725 63 63 LYS CA C 59.6 0.2 1
726 63 63 LYS CB C 32.6 0.2 1
727 63 63 LYS CD C 29.5 0.2 1
728 63 63 LYS CE C 42.2 0.2 1
729 63 63 LYS CG C 25.5 0.2 1
730 63 63 LYS N N 119.5 0.2 1
731 64 64 ALA H H 8.00 0.02 1
732 64 64 ALA HA H 4.10 0.02 1
733 64 64 ALA HB H 1.41 0.02 1
734 64 64 ALA C C 180.7 0.2 1
735 64 64 ALA CA C 55.0 0.2 1
736 64 64 ALA CB C 17.7 0.2 1
737 64 64 ALA N N 122.0 0.2 1
738 65 65 LEU H H 7.83 0.02 1
739 65 65 LEU HA H 3.95 0.02 1
740 65 65 LEU HB2 H 1.38 0.02 2
741 65 65 LEU HB3 H 1.68 0.02 2
742 65 65 LEU HD1 H 0.74 0.02 1
743 65 65 LEU HD2 H 0.81 0.02 1
744 65 65 LEU HG H 1.48 0.02 1
745 65 65 LEU C C 178.9 0.2 1
746 65 65 LEU CA C 57.8 0.2 1
747 65 65 LEU CB C 41.7 0.2 1
748 65 65 LEU CD1 C 25.2 0.02 1
749 65 65 LEU CD2 C 25.9 0.02 1
750 65 65 LEU CG C 27.1 0.2 1
751 65 65 LEU N N 120.6 0.2 1
752 66 66 ALA H H 7.99 0.02 1
753 66 66 ALA HA H 3.84 0.02 1
754 66 66 ALA HB H 1.49 0.02 1
755 66 66 ALA C C 180.3 0.2 1
756 66 66 ALA CA C 55.5 0.2 1
757 66 66 ALA CB C 17.9 0.2 1
758 66 66 ALA N N 120.9 0.2 1
759 67 67 GLN H H 8.14 0.02 1
760 67 67 GLN HA H 4.07 0.02 1
761 67 67 GLN HB2 H 2.11 0.02 2
762 67 67 GLN HB3 H 2.18 0.02 2
763 67 67 GLN HE21 H 7.46 0.02 1
764 67 67 GLN HE22 H 6.91 0.02 1
765 67 67 GLN HG2 H 2.46 0.02 2
766 67 67 GLN HG3 H 2.46 0.02 2
767 67 67 GLN C C 178.4 0.2 1
768 67 67 GLN CA C 58.3 0.2 1
769 67 67 GLN CB C 28.4 0.2 1
770 67 67 GLN CD C 180.2 0.2 1
771 67 67 GLN CG C 33.9 0.2 1
772 67 67 GLN N N 116.6 0.2 1
773 67 67 GLN NE2 N 112.2 0.2 1
774 68 68 SER H H 8.12 0.02 1
775 68 68 SER HA H 4.22 0.02 1
776 68 68 SER HB2 H 3.99 0.02 2
777 68 68 SER HB3 H 3.99 0.02 2
778 68 68 SER C C 176.5 0.2 1
779 68 68 SER CA C 61.5 0.2 1
780 68 68 SER CB C 63.0 0.2 1
781 68 68 SER N N 116.7 0.2 1
782 69 69 VAL H H 7.66 0.02 1
783 69 69 VAL HA H 3.86 0.02 1
784 69 69 VAL HB H 2.10 0.02 1
785 69 69 VAL HG1 H 0.82 0.02 1
786 69 69 VAL HG2 H 0.93 0.02 1
787 69 69 VAL C C 177.4 0.2 1
788 69 69 VAL CA C 64.9 0.2 1
789 69 69 VAL CB C 31.9 0.2 1
790 69 69 VAL CG1 C 21.2 0.02 1
791 69 69 VAL CG2 C 22.5 0.02 1
792 69 69 VAL N N 119.8 0.2 1
793 70 70 LYS H H 7.86 0.02 1
794 70 70 LYS HA H 4.04 0.02 1
795 70 70 LYS HB2 H 1.90 0.02 2
796 70 70 LYS HB3 H 1.90 0.02 2
797 70 70 LYS HD2 H 1.66 0.02 2
798 70 70 LYS HD3 H 1.66 0.02 2
799 70 70 LYS HE2 H 2.96 0.02 2
800 70 70 LYS HE3 H 2.96 0.02 2
801 70 70 LYS HG2 H 1.38 0.02 2
802 70 70 LYS HG3 H 1.47 0.02 2
803 70 70 LYS C C 178.4 0.2 1
804 70 70 LYS CA C 59.2 0.2 1
805 70 70 LYS CB C 32.8 0.2 1
806 70 70 LYS CD C 29.5 0.2 1
807 70 70 LYS CE C 42.2 0.2 1
808 70 70 LYS CG C 25.0 0.2 1
809 70 70 LYS N N 121.3 0.2 1
810 71 71 SER H H 8.39 0.02 1
811 71 71 SER HA H 4.28 0.02 1
812 71 71 SER HB2 H 3.94 0.02 2
813 71 71 SER HB3 H 3.94 0.02 2
814 71 71 SER C C 176.0 0.2 1
815 71 71 SER CA C 60.7 0.2 1
816 71 71 SER CB C 63.3 0.2 1
817 71 71 SER N N 114.4 0.2 1
818 72 72 ASN H H 7.94 0.02 1
819 72 72 ASN HA H 4.63 0.02 1
820 72 72 ASN HB2 H 2.87 0.02 2
821 72 72 ASN HB3 H 2.87 0.02 2
822 72 72 ASN HD21 H 7.76 0.02 1
823 72 72 ASN HD22 H 6.90 0.02 1
824 72 72 ASN C C 176.7 0.2 1
825 72 72 ASN CA C 55.0 0.2 1
826 72 72 ASN CB C 39.0 0.2 1
827 72 72 ASN CG C 176.7 0.2 1
828 72 72 ASN N N 119.7 0.2 1
829 72 72 ASN ND2 N 112.8 0.2 1
830 73 73 LEU H H 7.90 0.02 1
831 73 73 LEU HA H 4.18 0.02 1
832 73 73 LEU HB2 H 1.55 0.02 2
833 73 73 LEU HB3 H 1.86 0.02 2
834 73 73 LEU HD1 H 0.95 0.02 1
835 73 73 LEU HD2 H 0.92 0.02 1
836 73 73 LEU HG H 1.80 0.02 1
837 73 73 LEU C C 178.4 0.2 1
838 73 73 LEU CA C 56.7 0.2 1
839 73 73 LEU CB C 42.3 0.2 1
840 73 73 LEU CD1 C 26.1 0.02 1
841 73 73 LEU CD2 C 23.9 0.02 1
842 73 73 LEU CG C 26.9 0.2 1
843 73 73 LEU N N 121.0 0.2 1
844 74 74 GLU H H 8.06 0.02 1
845 74 74 GLU HA H 4.12 0.02 1
846 74 74 GLU HB2 H 1.96 0.02 2
847 74 74 GLU HB3 H 1.96 0.02 2
848 74 74 GLU HG2 H 2.20 0.02 2
849 74 74 GLU HG3 H 2.32 0.02 2
850 74 74 GLU C C 177.1 0.2 1
851 74 74 GLU CA C 57.4 0.2 1
852 74 74 GLU CB C 29.9 0.2 1
853 74 74 GLU CG C 36.1 0.2 1
854 74 74 GLU N N 119.3 0.2 1
855 75 75 HIS H H 8.14 0.02 1
856 75 75 HIS HA H 4.59 0.02 1
857 75 75 HIS HB2 H 3.13 0.02 2
858 75 75 HIS HB3 H 3.20 0.02 2
859 75 75 HIS HD2 H 7.20 0.02 1
860 75 75 HIS C C 174.9 0.2 1
861 75 75 HIS CA C 56.1 0.2 1
862 75 75 HIS CB C 29.0 0.2 1
863 75 75 HIS CD2 C 120.0 0.2 1
864 75 75 HIS N N 117.5 0.2 1
865 76 76 HIS H H 8.24 0.02 1
866 76 76 HIS C C 174.5 0.2 1
867 76 76 HIS CA C 55.9 0.2 1
868 76 76 HIS CB C 29.3 0.2 1
869 76 76 HIS N N 118.3 0.2 1
870 77 77 HIS H H 8.40 0.02 1
871 77 77 HIS HA H 4.64 0.02 1
872 77 77 HIS HB2 H 3.12 0.02 2
873 77 77 HIS HB3 H 3.20 0.02 2
874 77 77 HIS C C 173.7 0.2 1
875 77 77 HIS CA C 55.7 0.2 1
876 77 77 HIS CB C 29.7 0.2 1
877 77 77 HIS N N 119.3 0.2 1
878 78 78 HIS H H 8.33 0.02 1
879 78 78 HIS CA C 57.2 0.2 1
880 78 78 HIS CB C 29.9 0.2 1
881 78 78 HIS N N 125.4 0.2 1
stop_
save_
save_spectral_peak_list_1
_Saveframe_category spectral_peak_list
_Experiment_label "3D 1H-15N NOESY"
_Number_of_spectral_dimensions ?
loop_
_Expt_dimension_ID
_Atom_type
_Spectral_region
1 N N
2 H H
3 H HN
stop_
_Sample_label $sample_NC
_Sample_conditions_label $sample_conditions_1
_Text_data_format text
_Text_data
;
w1 w2 w3 Data Height
110.422 8.805 7.126 61213
110.450 4.208 7.035 226839
110.463 2.162 7.121 184665
110.479 4.560 7.046 272437
110.483 4.200 7.114 213033
110.493 0.869 7.040 555461
110.507 2.605 7.116 531944
110.508 2.308 7.121 173806
110.508 2.842 7.041 367157
110.509 0.841 7.117 760411
110.509 4.546 7.117 328684
110.511 2.584 7.042 360013
110.516 2.856 7.119 543312
110.518 8.177 7.041 262892
110.524 8.180 7.116 494358
110.531 3.924 7.116 325420
110.533 2.144 7.043 259464
110.585 2.691 7.038 185502
110.617 3.955 7.043 137743
111.152 0.935 6.786 329735
111.153 0.842 6.789 224038
111.157 1.900 7.721 499609
111.173 1.480 7.724 737102
111.176 2.318 7.723 2672464
111.177 6.783 7.723 24610388
111.178 7.722 6.785 21760276
111.181 1.493 6.786 662993
111.183 3.837 7.725 469837
111.190 2.318 6.785 1220010
111.192 1.907 6.785 563422
111.206 1.622 7.721 256064
111.208 3.843 6.790 448574
111.210 2.074 6.785 421480
111.214 2.028 7.722 470829
111.233 0.932 7.720 346171
111.243 4.003 7.721 265134
111.268 4.036 6.786 353731
111.460 1.390 6.887 129643
111.504 6.815 7.728 -1822946
111.543 2.554 7.479 513845
111.550 7.473 6.882 27034934
111.550 6.885 7.480 34394084
111.566 2.548 6.881 383013
111.567 1.683 6.895 157809
111.581 1.465 6.883 171176
111.585 1.436 7.475 328036
111.585 4.090 6.886 157502
111.586 1.704 7.469 167373
111.587 4.124 7.473 277027
111.632 3.747 7.472 183853
111.729 7.660 7.066 20018898
111.729 0.648 7.661 319595
111.736 2.390 7.660 1466533
111.737 2.398 7.066 1008233
111.738 7.060 7.660 22932254
111.781 0.648 7.070 220870
112.127 3.971 7.457 264390
112.158 2.464 7.458 1095951
112.159 1.922 7.458 177079
112.177 4.059 7.459 360798
112.185 1.923 6.910 230572
112.188 3.956 6.908 235990
112.190 1.447 7.463 173333
112.191 1.659 6.908 343196
112.200 1.400 6.913 289353
112.204 1.657 7.458 217674
112.297 2.411 6.899 375724
112.336 2.869 7.765 645474
112.353 6.909 7.766 3641339
112.372 4.159 6.896 233652
112.406 7.526 6.893 31158112
112.414 6.893 7.531 37000876
112.454 2.384 7.531 757434
112.482 3.713 7.775 2668770
112.484 2.046 7.774 1792538
112.490 3.958 7.777 1443148
112.490 7.382 7.776 5264490
112.491 9.475 7.776 2041921
112.491 4.930 7.775 1719617
112.491 8.996 7.780 440878
112.494 2.384 7.774 857045
112.497 1.576 7.775 674608
112.502 4.207 7.775 794140
112.505 1.004 7.775 711246
112.534 4.633 7.776 233958
112.817 2.866 7.760 1857657
112.830 2.864 6.902 1266441
112.831 3.862 6.901 164087
112.834 6.897 7.763 23675880
112.836 7.758 6.902 23352544
112.865 4.617 6.901 306064
113.278 4.536 7.733 340654
113.282 4.538 6.965 262119
113.288 6.962 7.732 30637326
113.292 7.728 6.965 25543724
113.297 2.871 7.733 2096855
113.301 2.871 6.965 908364
113.357 2.293 8.162 148794
113.418 8.559 8.187 181054
113.494 2.355 8.180 495368
113.500 4.530 8.182 2323544
113.501 8.179 8.181 37234080
113.502 8.916 8.180 1726255
113.502 7.943 8.181 3208292
113.507 1.267 8.179 1708272
113.508 2.093 8.177 473301
113.509 2.872 8.179 2572622
113.513 4.148 8.180 4632214
113.521 3.987 8.270 410186
113.531 3.980 8.184 1479048
113.533 4.547 8.266 996838
113.534 0.918 8.268 983997
113.543 3.261 8.267 688841
113.546 0.255 8.267 887209
113.550 8.261 8.268 18579398
113.553 7.831 8.268 1896863
113.553 3.522 8.268 1582018
113.554 2.550 8.267 182920
113.555 4.169 8.267 1902065
113.556 2.276 8.267 2363644
113.557 8.420 8.266 1025610
113.563 1.116 8.267 1455732
113.564 0.746 8.268 975339
113.623 2.830 8.264 202819
113.787 7.754 7.403 819914
113.787 1.202 7.406 416156
113.795 1.852 7.404 1528319
113.796 2.143 7.399 368346
113.799 4.034 7.405 1200054
113.799 4.453 7.405 2092867
113.803 3.425 7.405 2077229
113.804 7.626 7.405 1307030
113.805 2.917 7.404 3410519
113.808 8.978 7.404 2545956
113.810 8.192 7.404 3684434
113.811 2.000 7.405 1320232
113.812 1.368 7.404 598633
113.815 3.875 7.404 844845
113.824 0.529 7.406 499486
113.824 4.143 7.409 549657
113.840 3.605 7.403 393792
113.860 1.604 7.406 301548
113.871 0.914 7.399 258545
113.987 2.949 7.737 379271
113.991 3.746 7.740 641008
114.014 1.532 7.740 2408263
114.017 2.086 7.740 1257864
114.017 1.846 7.740 2034156
114.019 8.208 8.212 17131048
114.024 1.676 8.209 1368370
114.026 4.266 7.739 2072293
114.028 1.687 7.740 2767140
114.035 8.192 7.739 3441179
114.036 4.616 8.210 1567110
114.038 3.941 7.740 927458
114.041 1.868 8.210 2649265
114.042 4.268 8.211 733322
114.044 0.940 7.736 302474
114.044 3.846 8.215 471302
114.044 7.745 8.211 3027261
114.045 2.408 7.738 235914
114.045 1.344 8.210 1309741
114.046 7.639 8.210 3870004
114.048 2.050 8.210 1412517
114.049 3.955 8.211 517563
114.050 1.535 8.210 1524300
114.052 2.466 8.210 411159
114.054 7.406 7.736 448906
114.055 4.627 7.746 183957
114.057 0.992 8.209 833128
114.383 6.940 8.390 193722
114.415 7.897 8.386 4005030
114.416 4.265 8.386 3684617
114.420 3.950 8.386 6518322
114.421 2.464 8.386 233648
114.421 1.391 8.387 588708
114.425 1.897 8.385 3821443
114.429 2.111 8.387 383620
114.436 0.836 8.385 258189
114.437 2.876 8.386 337734
114.444 7.675 8.383 566944
114.468 1.654 8.388 426910
114.516 0.908 8.382 258728
114.568 7.834 8.084 742274
114.568 0.566 8.085 232236
114.569 4.260 8.085 2991931
114.571 1.500 8.084 646968
114.572 7.108 8.086 3457789
114.574 3.968 8.085 6566036
114.577 8.543 8.085 2827705
114.579 8.081 8.084 33347874
114.587 3.546 8.085 353535
114.590 2.331 8.085 620448
114.595 1.289 8.084 388925
114.610 3.633 8.083 290236
114.610 4.143 8.088 1322679
114.662 2.065 8.093 2281435
114.754 0.907 8.097 326109
114.905 1.701 8.112 432945
114.913 2.945 8.118 309502
114.928 6.716 8.110 211787
114.940 1.957 8.113 3311307
114.942 8.415 8.113 1854056
114.946 3.255 8.118 195199
114.947 7.738 8.112 2062149
114.957 2.406 8.114 1306062
114.974 1.103 8.111 1095777
114.980 0.687 8.111 567262
115.031 4.306 8.117 478119
115.031 3.530 8.117 352045
115.884 2.007 8.422 247236
115.939 7.982 8.424 347287
115.948 7.537 8.423 2119881
115.950 0.641 8.423 772445
115.951 2.183 8.422 372852
115.952 8.859 8.422 432671
115.952 0.869 8.424 1536969
115.958 4.186 8.423 3306018
115.959 3.854 8.423 1805662
115.963 1.296 8.422 806428
115.964 3.556 8.422 1580124
115.965 1.468 8.423 1521110
115.967 1.201 8.422 918352
115.969 1.764 8.422 208760
115.972 3.980 8.420 862725
116.265 1.758 7.632 253722
116.282 0.644 7.633 222956
116.285 3.209 7.629 227351
116.300 3.676 7.632 955302
116.300 2.112 7.631 5157662
116.301 3.922 7.636 1081219
116.302 1.482 7.631 3179264
116.303 4.023 7.630 2616691
116.306 7.966 7.631 2155848
116.306 7.631 7.632 27197482
116.313 0.527 7.632 364830
116.315 2.327 7.631 1384813
116.316 8.108 7.630 2887719
116.317 2.599 7.630 2038744
116.322 0.930 7.630 776835
116.352 4.258 7.634 272528
116.392 8.479 7.632 305924
116.420 1.141 7.628 439815
116.568 3.842 8.151 1026358
116.586 2.454 8.148 1660717
116.589 1.486 8.147 3446229
116.597 2.149 8.145 5786279
116.609 4.055 8.153 3994923
116.611 1.639 8.144 639696
116.654 0.748 8.132 290250
116.681 1.112 8.117 241721
116.683 1.899 8.134 481688
116.706 7.463 8.136 355459
116.706 4.000 8.124 6479813
116.706 1.370 8.118 406502
116.709 7.665 8.123 2710014
116.717 4.221 8.123 2728906
116.728 7.832 8.129 1130186
116.731 0.927 8.122 454841
116.776 7.091 8.145 176776
116.803 3.607 7.610 670334
116.810 8.974 7.618 190196
116.812 7.604 7.611 12523697
116.814 3.879 7.610 1220584
116.817 8.164 7.611 1576389
116.819 1.583 7.610 1002080
116.822 2.481 7.609 1540426
116.823 1.997 7.611 2971526
116.831 0.909 7.611 1900516
116.834 1.143 7.610 738038
116.877 3.994 7.610 942309
117.464 1.954 8.145 1295682
117.470 7.913 8.151 318284
117.480 7.186 8.139 254988
117.487 4.590 8.145 2607034
117.491 3.138 8.145 2953502
117.502 4.116 8.145 2361318
117.512 8.141 8.144 28571768
117.516 7.421 8.141 177424
117.843 3.913 8.035 1299473
117.843 0.821 8.035 2290758
117.845 1.096 8.036 1438501
117.846 1.756 8.035 4795825
117.847 1.430 8.035 1967029
117.852 7.105 8.034 1909601
117.852 3.218 8.034 1392740
117.853 3.669 8.038 609056
117.856 0.525 8.033 558698
117.856 8.028 8.034 13635806
117.857 3.555 8.038 345023
117.862 7.616 8.038 373923
117.993 3.633 9.014 699616
118.001 2.311 9.013 1399895
118.002 7.384 9.013 1456046
118.004 7.760 9.015 398485
118.004 1.571 9.015 1853381
118.005 2.034 9.014 6318072
118.006 3.841 9.014 2575591
118.007 9.011 9.014 27907378
118.010 0.941 9.014 1462486
118.011 8.285 9.015 3167292
118.017 1.492 9.016 1422306
118.017 8.145 9.012 450878
118.020 4.188 9.019 408297
118.021 3.905 8.758 1395388
118.026 1.320 8.754 2802788
118.028 1.928 8.754 2925647
118.030 2.072 8.754 2236917
118.033 0.928 8.754 1548054
118.035 3.986 8.752 2140615
118.042 0.758 8.754 1470163
118.057 1.516 8.423 438978
118.059 3.523 8.412 790133
118.062 3.263 8.414 555466
118.063 1.105 8.411 1414648
118.070 0.699 8.413 1673632
118.076 1.836 8.413 3879868
118.078 1.375 8.413 1072682
118.083 8.444 8.763 334324
118.091 1.605 8.749 201388
118.092 7.998 8.758 242501
118.103 1.956 8.418 2925427
118.105 8.144 8.753 246589
118.108 0.946 8.417 786979
118.111 8.656 9.008 415186
118.116 3.845 8.435 4336910
118.122 8.088 8.421 3957156
118.125 4.397 8.437 12052740
118.166 7.738 8.430 945470
118.179 2.580 8.765 156542
118.196 1.130 8.478 444170
118.238 3.218 8.485 257444
118.277 7.617 8.486 399909
118.277 3.124 8.242 430733
118.278 0.891 8.548 1415027
118.282 0.516 8.485 1276079
118.283 7.110 8.547 373804
118.284 0.639 8.550 256240
118.287 8.236 8.235 1446348
118.289 3.917 8.548 2293782
118.289 2.061 8.547 5781442
118.290 2.386 8.548 2215328
118.290 8.084 8.548 2411458
118.291 3.586 8.486 634497
118.291 1.428 8.484 1776239
118.291 0.791 8.485 1982965
118.292 4.615 8.240 629792
118.294 4.534 8.550 402317
118.294 7.842 8.547 2949852
118.294 8.108 8.484 2401688
118.295 2.013 8.484 5787447
118.296 1.745 8.545 340357
118.297 7.810 8.485 1857168
118.299 4.067 8.547 1005328
118.299 3.537 8.547 813544
118.299 7.532 8.487 302378
118.303 7.110 7.964 355634
118.304 4.000 8.484 2035911
118.306 3.671 7.961 250456
118.312 4.267 7.966 969122
118.315 2.073 7.968 704947
118.316 1.483 7.965 5878724
118.321 3.220 7.966 629970
118.323 7.629 7.966 2731920
118.327 7.962 7.963 22959128
118.327 3.927 7.965 3240612
118.328 1.746 7.964 2915562
118.329 0.805 7.963 1740366
118.335 0.522 7.966 468287
118.344 1.089 7.962 374546
118.351 0.917 8.629 453399
118.430 3.889 8.629 991621
118.433 4.110 8.629 2956098
118.436 1.460 8.628 3159991
118.438 2.224 8.629 4283838
118.443 8.308 8.629 4027446
118.446 4.193 8.628 1550784
118.446 3.743 8.633 397417
118.447 2.523 8.628 1861232
118.461 1.715 8.628 349302
118.517 8.427 8.880 747426
118.519 1.341 8.883 161229
118.525 1.779 8.882 163535
118.526 2.648 8.877 734019
118.531 8.877 8.878 29446720
118.535 4.120 8.878 3653204
118.537 2.788 8.879 2034406
118.540 2.194 8.878 1092531
118.541 2.461 8.772 463474
118.549 2.869 8.877 2070383
118.551 1.481 8.879 294017
118.558 0.619 8.769 172926
118.561 0.723 8.875 372415
118.563 7.532 8.877 2480580
118.565 4.504 8.772 2199319
118.565 1.033 8.879 1137226
118.569 3.016 8.772 1848788
118.569 2.346 8.773 1148900
118.578 7.077 8.770 759172
118.582 2.108 8.774 522869
118.584 4.188 8.772 1742849
118.588 3.981 8.772 2744156
118.589 7.984 8.772 999209
118.592 1.019 8.771 221371
118.594 2.632 8.771 1188702
118.606 8.128 8.769 272798
118.627 7.721 8.770 213431
118.637 8.427 8.769 469063
118.796 6.798 7.998 322489
118.863 2.378 9.478 1842056
118.864 3.713 9.477 920537
118.867 9.472 9.477 30643078
118.868 8.942 9.477 1295493
118.868 2.097 9.477 4497878
118.869 4.210 9.477 2395651
118.870 3.904 9.477 1963660
118.876 1.010 7.997 632434
118.883 4.934 9.479 209408
118.883 7.082 7.997 1681084
118.883 7.374 9.477 543020
118.884 4.427 7.995 524241
118.889 7.769 9.476 2442264
118.890 8.318 7.998 2511340
118.892 4.434 9.475 500608
118.901 4.111 7.997 4941972
118.903 3.017 7.997 2041703
118.904 4.790 7.997 3218037
118.907 2.636 7.997 3920383
118.908 3.827 7.997 724695
118.909 1.522 7.996 2477487
118.919 8.775 7.998 854197
118.923 1.144 7.996 462537
118.925 2.147 7.997 376733
118.931 2.337 7.992 263081
118.935 0.953 9.475 284633
118.946 3.201 8.954 173925
118.973 1.610 8.948 161531
118.989 0.946 8.955 224596
119.005 8.546 7.848 2514982
119.008 2.149 7.847 4106493
119.014 3.538 7.847 1768896
119.018 6.708 8.948 594410
119.027 4.535 7.846 816107
119.033 3.903 8.949 3591093
119.035 9.472 8.950 1227174
119.038 4.147 7.847 1299482
119.041 0.615 7.844 655172
119.041 2.035 8.950 1325629
119.044 4.439 8.948 6132067
119.045 3.719 8.948 2159252
119.050 7.787 8.946 201731
119.058 2.476 8.949 1311342
119.061 7.841 7.844 26081500
119.069 7.265 8.949 345296
119.096 8.592 8.945 255510
119.114 7.116 7.846 289414
119.125 8.241 8.944 181275
119.125 2.316 7.842 2247078
119.167 3.893 8.171 732340
119.195 1.794 7.840 258336
119.207 7.605 8.169 2395126
119.215 2.131 8.169 6201660
119.216 3.768 8.172 1346106
119.216 7.395 8.170 1306546
119.216 7.910 8.062 4999168
119.220 2.326 8.169 1766107
119.222 8.974 8.170 2505102
119.233 4.158 8.172 2505250
119.233 2.191 8.060 1473747
119.247 0.930 8.169 963234
119.247 2.331 8.060 2096647
119.250 4.139 8.060 5094206
119.255 1.946 8.060 7571494
119.259 4.613 8.061 618100
119.269 1.545 8.059 1763322
119.286 0.919 7.833 4047789
119.288 1.323 7.833 276102
119.292 2.885 8.055 280959
119.304 3.413 7.832 1070029
119.311 3.250 7.833 1644445
119.311 0.262 7.831 842664
119.314 8.383 8.376 915375
119.315 8.265 7.831 2060271
119.337 8.762 7.819 155500
119.337 2.569 7.830 890042
119.350 1.850 8.067 6025070
119.364 7.373 8.056 410992
119.377 4.005 7.826 1122426
119.386 7.740 8.062 1033505
119.389 0.852 8.068 1595870
119.391 3.954 8.070 2243255
119.396 1.371 8.070 2042990
119.407 3.281 8.070 3056190
119.411 3.431 8.198 453582
119.412 8.412 8.075 1895080
119.415 1.941 8.193 1976621
119.418 3.946 8.199 7263512
119.422 7.402 8.198 3341546
119.423 4.459 8.200 1199895
119.424 7.758 8.199 2502414
119.426 1.408 8.198 2728406
119.446 1.922 8.469 5298590
119.448 4.051 8.470 4151798
119.449 2.273 8.469 287163
119.449 1.426 8.470 1362399
119.454 1.699 8.469 3840886
119.456 8.002 8.469 3029065
119.458 8.971 8.199 526483
119.489 8.604 8.467 2644521
119.496 2.237 7.948 230879
119.511 2.897 8.193 722513
119.524 7.822 8.466 474485
119.578 3.613 7.815 570475
119.594 1.489 8.146 3065305
119.594 1.092 8.146 4485483
119.595 2.114 7.941 258537
119.597 4.925 8.147 221313
119.597 8.315 8.146 3591147
119.600 1.966 8.145 3969844
119.601 3.729 8.145 2363644
119.602 8.100 7.815 482987
119.606 9.008 8.145 329385
119.624 0.927 7.939 328812
119.642 0.726 8.146 467462
119.652 0.516 7.812 382665
119.662 4.016 7.811 1859068
119.665 8.487 7.812 1830416
119.667 7.807 7.812 23234562
119.668 2.253 7.813 4697838
119.668 8.622 8.144 377179
119.674 1.939 7.812 1640759
119.680 1.120 7.813 4438038
119.681 3.769 7.812 2390104
119.683 7.530 7.812 3064828
119.684 4.266 7.941 2087094
119.690 8.384 7.941 2922058
119.691 3.932 7.941 2948446
119.695 7.938 7.942 44373072
119.695 4.623 7.942 3111629
119.696 1.874 7.941 746586
119.700 2.864 7.942 7109116
119.702 1.431 7.813 1138347
119.723 1.435 7.947 166695
119.729 1.499 7.936 223326
119.733 6.902 7.943 392990
119.734 7.230 7.942 333031
119.758 4.221 7.665 722836
119.766 1.469 7.664 618313
119.770 8.120 7.662 2096319
119.771 7.663 7.664 19262286
119.774 3.857 7.663 2380227
119.776 2.095 7.663 3147122
119.776 0.922 7.663 3231578
119.781 3.991 7.665 1886117
119.822 8.378 7.667 214053
119.823 7.842 7.662 2336094
119.893 1.775 8.184 156356
119.898 0.822 8.176 846866
119.898 2.417 8.241 100243
119.905 3.626 8.175 841142
119.958 1.327 8.177 318962
119.961 8.417 8.178 2005185
119.966 2.584 8.177 1970782
119.973 3.927 8.176 1911641
119.976 4.544 8.177 1803572
119.976 8.771 8.176 2165595
119.979 2.845 8.177 2985883
119.984 3.418 8.174 280636
119.984 3.268 8.174 277412
119.988 7.829 8.175 540515
119.994 7.102 8.175 870484
119.997 4.179 8.174 453425
120.003 2.838 8.250 297352
120.025 8.078 8.255 2292746
120.033 3.287 8.253 6088834
120.035 1.120 8.252 684165
120.035 4.297 8.254 2325822
120.037 4.008 8.253 1099355
120.037 3.517 8.253 682787
120.040 0.786 8.253 659776
120.045 4.184 8.253 1871332
120.047 1.818 8.252 484334
120.152 0.882 8.265 400709
120.187 1.031 8.162 129724
120.214 8.763 8.420 579057
120.223 4.549 8.425 597619
120.234 2.559 8.425 3573711
120.234 3.411 8.425 2495494
120.234 7.831 8.425 2186077
120.245 2.844 8.426 927411
120.256 4.006 8.422 3363698
120.285 0.893 8.421 1527514
120.288 2.154 7.972 2117424
120.290 2.304 7.973 2246124
120.290 2.697 7.973 942638
120.293 0.645 7.973 532527
120.294 1.323 8.415 492902
120.295 0.742 8.413 1925525
120.296 1.999 7.974 1287803
120.299 0.700 7.979 438703
120.299 8.708 7.974 1722634
120.305 1.764 8.408 2633587
120.309 7.973 8.407 2102581
120.313 2.470 7.973 754314
120.315 3.555 8.411 1164992
120.317 1.600 8.407 1606244
120.317 8.410 7.974 2117922
120.321 4.178 8.408 2243218
120.321 1.992 8.408 2665752
120.321 3.983 7.975 902878
120.325 7.549 7.974 264414
120.326 1.588 7.973 716115
120.329 8.430 8.828 221515
120.330 7.082 8.423 242597
120.339 1.710 8.279 357504
120.349 2.545 8.284 2136254
120.350 8.628 8.284 3374513
120.352 2.275 8.284 7766438
120.359 1.478 8.282 742010
120.359 3.189 8.284 250746
120.359 3.446 8.282 307077
120.361 3.738 8.284 1119815
120.362 1.031 8.826 531804
120.363 2.618 8.827 776033
120.370 2.193 8.827 860113
120.375 4.114 8.826 1613980
120.382 3.675 8.826 1037242
120.427 0.874 7.983 289414
120.506 1.842 8.537 374548
120.514 1.200 8.537 166936
120.515 4.140 8.536 889608
120.521 8.534 8.536 6873218
120.522 1.501 8.536 252103
120.612 4.476 8.531 235207
120.616 8.451 7.838 250115
120.626 1.390 7.834 4270622
120.628 3.953 7.833 2497816
120.629 1.681 7.833 2732072
120.629 0.751 7.831 664263
120.633 4.100 7.832 866828
120.645 7.990 7.834 4275196
120.697 7.490 7.827 269570
120.861 7.842 7.995 2770772
120.869 1.488 7.994 6036412
120.875 3.844 7.995 2391848
120.890 4.030 7.995 1363293
120.909 1.670 7.993 2497052
120.914 2.100 8.004 343557
120.923 8.127 7.993 3417752
120.928 0.797 7.996 623265
120.953 7.664 7.994 478318
120.961 1.541 7.902 2609523
120.965 4.047 7.903 1187812
120.965 1.836 7.901 6918668
120.968 0.928 7.902 1796659
120.969 4.623 7.900 1497685
120.970 2.867 7.900 2606895
120.970 4.178 7.901 2988419
121.011 8.476 7.998 320284
121.050 7.208 7.896 268010
121.059 2.579 8.110 293152
121.081 1.132 8.112 556773
121.082 1.453 8.110 547593
121.091 0.682 8.112 1479577
121.092 7.629 8.111 2331553
121.092 8.484 8.112 2125024
121.097 2.032 8.111 6201856
121.098 3.220 8.110 585726
121.098 8.107 8.111 15424528
121.099 0.811 8.111 2147535
121.101 3.585 8.112 1572525
121.103 4.015 8.111 772246
121.103 0.883 8.111 2195945
121.109 3.680 8.113 481438
121.220 7.780 8.102 407128
121.253 8.103 7.861 490852
121.270 8.163 7.531 324329
121.286 4.224 7.859 426894
121.288 8.470 7.527 287259
121.292 7.292 7.532 303225
121.293 7.668 7.858 3330637
121.295 7.728 8.915 177508
121.308 0.916 7.859 1204940
121.308 1.900 7.859 7096286
121.308 3.856 7.858 1779688
121.309 3.993 8.914 1051494
121.310 1.461 7.860 1426808
121.311 0.829 7.860 1169005
121.311 4.037 7.859 4145508
121.314 8.382 7.859 2453886
121.316 7.812 7.532 2404846
121.316 2.092 7.859 2664644
121.322 0.956 7.533 2267303
121.326 6.783 7.859 414667
121.327 3.609 7.533 2863804
121.329 3.768 7.533 853555
121.330 2.483 7.532 3955290
121.330 1.142 7.533 5295381
121.331 2.379 8.906 166984
121.332 7.532 7.532 20893086
121.332 2.014 7.532 849895
121.334 4.512 8.914 7164916
121.335 8.179 8.915 1569666
121.336 2.871 8.915 4094405
121.338 4.195 8.914 2032318
121.342 2.150 8.913 228537
121.342 2.258 7.532 1741823
121.349 1.615 7.530 179540
121.359 7.935 8.916 337653
121.367 4.022 7.534 591173
121.405 8.560 8.917 311317
121.450 2.106 7.758 325446
121.457 1.920 7.762 884364
121.470 0.530 7.756 582892
121.473 4.307 7.762 555758
121.479 4.168 7.759 859681
121.479 3.944 7.760 3709264
121.480 4.482 7.759 2197844
121.484 3.458 7.760 764500
121.487 7.757 7.759 35988620
121.489 1.197 7.759 5715726
121.490 2.915 7.755 686365
121.493 8.196 7.758 2661555
121.510 7.393 7.759 947598
121.536 1.580 7.755 290037
121.536 0.862 7.765 421659
121.546 0.646 7.758 406443
121.729 2.690 8.704 264790
121.731 0.606 8.706 685546
121.733 0.880 8.706 929867
121.736 1.979 8.705 486251
121.737 3.892 8.706 2455477
121.738 1.337 8.706 4668506
121.739 7.974 8.705 2379904
121.740 2.154 8.706 2009135
121.740 2.305 8.706 1437645
121.740 8.704 8.705 23801040
121.743 3.968 8.705 1476621
121.748 4.197 8.705 935827
121.755 2.476 8.705 431624
121.773 3.539 8.713 214343
121.779 8.406 8.704 786491
121.787 6.699 7.635 617037
121.806 0.759 7.629 475842
121.809 2.036 7.631 746130
121.812 0.988 7.630 3356444
121.818 8.210 7.631 3900492
121.820 2.472 7.631 3097448
121.822 3.848 7.630 1050023
121.826 4.688 7.631 1234944
121.833 1.866 7.628 918559
121.834 3.705 7.628 498243
121.846 1.533 7.631 594218
121.858 4.249 7.635 174676
121.861 1.362 7.636 319234
121.874 2.130 8.619 174256
121.895 7.284 7.628 440392
121.913 6.937 7.637 248575
121.913 6.937 7.637 248575
121.931 7.185 8.620 601718
121.940 1.709 8.404 388923
121.945 0.799 8.617 569506
121.948 2.548 8.406 369323
121.949 8.442 8.620 3248718
121.951 2.985 7.379 159469
121.952 3.974 8.619 2173770
121.953 3.439 8.620 1946228
121.953 1.714 8.619 4466384
121.956 7.984 8.618 467875
121.963 3.185 8.618 1240584
121.965 4.108 8.619 1578869
121.969 2.278 8.620 388962
121.971 0.912 8.405 322424
121.975 8.012 8.406 282946
121.982 8.283 8.620 735194
121.987 4.144 8.406 1950460
121.988 3.435 8.405 2252449
121.988 1.449 8.621 612394
121.991 3.183 8.404 2341852
122.000 3.210 7.383 194958
122.004 2.276 8.406 1914269
122.004 7.170 8.403 339881
122.007 3.914 8.405 795206
122.007 7.831 8.004 2969618
122.016 8.610 8.407 2119482
122.021 1.681 8.002 1014864
122.024 1.952 8.395 213476
122.027 3.720 8.408 410069
122.029 1.411 8.003 7307740
122.030 1.914 8.003 2790709
122.031 0.796 8.408 240833
122.031 4.089 8.003 4283118
122.032 6.692 7.383 356944
122.032 0.721 7.382 249936
122.033 8.463 8.003 3517225
122.034 8.596 8.005 405737
122.037 4.931 7.384 851518
122.040 7.774 7.385 4822972
122.041 4.205 7.388 285743
122.043 1.014 7.386 1191031
122.043 1.454 8.396 402564
122.045 3.643 7.386 2206260
122.046 1.586 7.385 2845644
122.048 1.982 7.385 3273348
122.052 3.940 7.385 590736
122.056 9.481 7.383 399079
122.057 2.435 7.382 335337
122.057 3.730 7.386 1688520
122.058 8.271 7.387 208635
122.059 9.008 7.385 1386822
122.067 0.689 8.406 220745
122.121 7.078 7.386 298019
122.209 1.757 7.108 664000
122.214 1.105 7.110 303946
122.216 0.873 7.109 640114
122.216 0.536 7.111 1190476
122.217 7.107 7.110 24462732
122.219 3.679 7.110 2355929
122.219 1.426 7.110 4502596
122.219 8.061 7.109 5041468
122.220 3.966 7.109 2463196
122.223 1.525 7.110 4002528
122.229 2.076 7.109 504221
122.231 4.260 7.109 791002
122.247 8.542 7.109 380287
122.287 7.396 8.286 243652
122.315 0.922 8.287 403629
122.317 7.091 7.957 193337
122.328 4.928 8.285 640952
122.332 2.302 8.284 853140
122.334 1.492 8.285 7510720
122.335 3.643 8.287 311706
122.336 9.010 8.284 3258550
122.336 4.187 8.285 3289662
122.338 2.029 8.285 3575481
122.339 3.841 8.283 1045413
122.341 1.083 8.284 585343
122.396 0.997 7.946 444609
122.411 1.264 7.949 645947
122.416 0.625 7.945 199664
122.418 7.946 7.948 27094116
122.418 2.112 7.947 2265624
122.420 8.540 7.947 272287
122.420 2.351 7.948 3984562
122.426 4.151 7.948 4327957
122.434 8.177 7.947 2331425
122.438 4.516 7.947 438676
122.451 2.881 7.952 203706
122.451 3.980 7.949 979080
122.491 8.765 7.944 324505
122.844 1.136 8.983 481301
122.850 4.143 8.979 953525
122.853 8.170 8.981 2889914
122.854 4.048 8.982 2698605
122.854 1.851 8.981 2826817
122.855 1.611 8.979 595592
122.856 2.010 8.982 4098320
122.857 3.616 8.981 900569
122.857 7.403 8.982 2529556
122.858 8.979 8.981 26091428
122.860 2.118 8.982 2901100
122.861 3.895 8.981 441887
122.861 1.437 8.980 1037028
122.862 7.617 8.981 531218
122.864 3.773 8.981 538839
122.867 0.973 8.980 488356
122.871 2.880 8.973 256315
122.973 4.151 8.369 333590
122.988 3.200 8.367 123638
122.997 2.262 8.370 349430
123.000 3.742 8.368 998724
123.001 8.364 8.368 26809998
123.002 8.144 8.368 3026112
123.007 0.717 8.368 1268486
123.008 0.907 8.368 1562663
123.010 3.893 8.368 2547858
123.010 1.461 8.368 5604194
123.015 1.079 8.369 1033740
123.019 8.623 8.367 2279334
123.021 3.618 8.366 557346
123.021 1.967 8.367 2489831
123.597 4.419 8.318 8840680
123.600 1.523 8.318 7315471
123.601 4.111 8.317 3176576
123.605 8.313 8.317 83625792
123.606 1.034 8.317 1078995
123.610 3.844 8.318 1734721
123.616 1.138 8.317 1263569
123.620 7.989 8.317 4995480
124.251 2.874 7.541 331479
124.270 1.311 7.542 826472
124.272 4.213 7.543 790132
124.282 6.786 7.537 394431
124.282 0.636 7.539 971943
124.286 7.537 7.540 14266322
124.288 2.196 7.538 1211697
124.288 8.872 7.540 1768586
124.289 3.965 7.540 1563527
124.295 0.886 7.539 2163068
124.302 1.470 7.539 1994259
124.305 8.417 7.540 2030578
124.307 7.989 7.535 159500
124.331 3.509 7.535 425644
124.345 2.766 7.536 357197
124.649 3.055 7.267 198459
125.113 1.835 8.569 679754
125.114 2.023 8.569 2146208
125.117 4.185 8.569 7161783
125.118 2.383 8.569 994354
125.119 4.395 8.567 1721260
125.185 3.811 8.565 355591
125.197 8.223 8.567 2105710
125.277 1.434 8.570 242969
125.280 2.467 8.560 164187
125.381 4.634 8.327 2443207
125.395 3.186 8.327 1060321
125.423 4.465 8.324 668883
125.462 7.301 8.324 343783
125.492 7.977 8.325 1031449
125.548 1.982 6.696 647660
125.552 3.730 6.696 1048420
125.556 3.192 6.695 695033
125.557 2.462 6.695 425989
125.559 1.574 6.695 1334508
125.568 7.260 6.698 646967
125.571 2.948 6.697 832312
125.587 1.001 6.691 447001
125.595 7.627 6.697 218025
125.617 7.423 8.782 564902
125.617 0.766 8.784 553556
125.619 0.757 6.696 237420
125.629 3.948 8.782 2970930
125.631 1.303 8.782 822313
125.633 3.630 8.782 1727323
125.635 2.075 8.782 1003514
125.637 0.919 8.781 714888
125.638 2.844 8.777 167079
125.638 8.775 8.782 13209863
125.642 6.937 8.783 416214
125.642 8.172 8.782 1481588
125.643 2.549 8.784 189909
125.644 4.192 8.782 462246
125.657 8.418 8.780 424305
125.668 7.069 8.779 234028
;
save_
save_c13_noesy_aliph
_Saveframe_category spectral_peak_list
_Experiment_label "3D 1H-13C NOESY"
_Number_of_spectral_dimensions ?
loop_
_Expt_dimension_ID
_Atom_type
_Spectral_region
1 C C
2 H H
3 H HC
stop_
_Sample_label $sample_NC
_Sample_conditions_label $sample_conditions_1
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w1 w2 w3 Data Height
31.093 0.832 3.905 941200
31.093 0.920 2.281 1249962
31.093 8.148 4.106 420232
31.093 7.840 4.109 259442
31.093 1.475 3.932 2239500
31.093 1.937 3.932 519264
31.093 8.728 3.896 440597
31.093 1.349 3.903 1506607
31.093 0.751 2.281 642707
31.093 7.830 2.275 914433
31.093 0.260 2.282 1001814
31.093 8.267 2.282 674376
31.093 0.957 1.986 616098
31.093 1.592 1.983 3323613
31.093 8.006 4.105 996762
31.093 1.417 4.105 2994333
31.093 2.151 4.107 804312
31.190 7.775 1.986 256946
31.207 8.377 4.193 527606
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31.209 2.953 1.982 325907
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31.220 2.229 4.192 1821456
31.220 8.291 4.191 2723698
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31.227 6.694 1.986 495760
31.242 0.953 1.598 943948
31.242 6.695 1.595 475145
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31.248 3.200 1.984 304472
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31.275 1.033 4.602 221414
31.282 3.636 1.984 1134012
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31.299 2.588 3.900 517124
31.305 2.851 3.901 834432
31.310 1.343 3.901 3893247
31.313 7.636 3.932 611941
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31.572 1.653 4.616 1492020
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31.610 1.532 1.838 3044299
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31.616 1.693 1.837 5842974
31.621 7.979 2.494 530283
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31.621 2.699 2.699 42897060
31.622 7.744 1.840 899402
31.623 3.001 1.834 417723
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31.625 4.203 2.697 1273346
31.627 7.745 1.694 1049538
31.629 7.075 2.697 359355
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31.654 2.959 1.688 362605
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31.707 3.208 4.645 6295295
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31.714 8.370 1.970 965101
31.718 1.461 3.913 5035888
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31.724 1.090 1.969 2558577
31.725 0.912 1.969 2612619
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52.269 4.731 2.178 603793
52.274 4.300 2.178 1332390
52.276 7.534 2.181 164259
52.276 2.061 1.618 739594
52.276 1.352 1.613 1707516
52.277 3.005 1.673 923569
52.280 3.498 2.179 1057930
52.280 4.617 1.617 1556304
52.281 4.616 1.669 1553857
52.283 1.838 1.669 996660
52.283 3.003 1.613 1039113
52.286 0.903 2.180 208161
52.288 3.496 2.290 1246008
52.290 0.851 1.669 456920
52.290 4.306 2.290 1176546
52.291 8.207 1.620 244427
52.295 6.779 2.181 190661
52.295 1.850 1.613 829485
52.295 1.346 1.671 1780641
52.300 0.857 1.613 468931
52.309 8.212 1.665 219064
52.326 4.489 2.293 367256
52.329 6.779 2.290 298761
52.342 1.462 2.182 688765
52.348 1.444 2.105 534687
52.351 4.730 2.290 367236
52.360 2.448 2.183 3473186
52.360 8.145 2.107 3080198
52.362 7.535 2.285 177023
52.367 4.078 2.108 3190282
52.368 4.078 2.183 3155265
52.370 8.144 2.184 2985318
52.564 2.390 2.112 6266585
52.588 7.781 2.118 527413
52.594 4.215 2.112 3225966
52.641 9.480 2.113 1915111
52.772 0.792 1.499 657769
52.779 6.699 1.499 593786
52.787 1.049 1.502 699872
52.787 3.844 1.508 302420
52.792 9.007 1.589 211739
52.792 8.998 1.519 155910
52.800 3.634 1.591 611089
52.802 7.387 1.504 305980
52.805 3.822 1.591 291631
52.806 2.476 1.503 388556
52.806 2.470 1.586 438391
52.806 1.980 1.502 1075998
52.810 6.699 1.592 609525
52.813 3.626 1.504 527704
52.813 1.979 1.591 1303938
52.813 2.591 3.290 156023
52.821 0.965 1.508 719904
52.823 2.948 1.499 706683
52.829 3.196 1.502 695882
52.829 3.199 1.589 540164
52.835 7.392 1.592 457131
52.847 0.730 1.593 499511
52.861 0.787 1.590 513280
52.885 6.867 3.293 515933
52.887 1.818 3.294 271883
52.914 4.305 3.293 1902783
52.916 8.072 3.292 1343182
52.921 4.016 3.292 1382440
52.922 8.257 3.292 2769860
52.926 0.519 3.295 539760
52.931 0.791 3.293 927343
52.945 8.146 3.127 583045
52.945 4.594 3.198 1868692
52.960 8.147 3.198 708220
52.967 4.598 3.126 1981462
53.104 3.885 2.923 349551
53.128 8.549 2.055 2358670
53.128 7.629 3.426 386903
53.129 3.919 2.058 2382250
53.134 2.921 2.924 3475678
53.134 8.191 2.920 233809
53.139 0.528 3.427 661747
53.139 7.628 2.920 382983
53.147 1.198 3.428 395648
53.151 0.525 2.920 615711
53.154 7.406 2.922 1219498
53.160 2.921 3.429 4194109
53.164 4.457 3.428 1191332
53.165 3.426 2.922 4120882
53.166 3.426 3.428 5208462
53.168 8.089 2.055 1248693
53.172 4.457 2.923 896692
53.172 1.196 2.922 468395
53.175 8.200 3.423 241192
53.180 3.034 1.779 2673840
53.184 7.406 3.428 960159
53.184 8.194 1.681 214717
53.191 7.088 2.101 178175
53.196 1.412 1.779 4257038
53.207 8.187 1.783 292905
53.208 8.765 2.124 233786
53.212 7.762 3.423 263160
53.213 0.638 2.338 386467
53.215 1.004 2.342 219364
53.219 7.756 2.922 319565
53.219 3.016 2.336 267660
53.227 2.351 2.343 13019853
53.231 3.009 2.122 240612
53.233 6.775 1.581 497499
53.233 2.113 2.338 7012869
53.234 3.926 1.780 1137568
53.235 7.945 2.344 1474419
53.240 1.576 2.920 9832297
53.242 7.944 2.112 1217261
53.243 2.917 1.580 3888532
53.249 4.155 2.342 1392876
53.250 8.771 2.347 287591
53.252 8.032 1.099 656120
53.253 3.908 1.094 582002
53.254 1.151 1.579 2284902
53.254 7.086 2.346 170245
53.257 4.116 1.579 398500
53.258 1.568 2.126 1084689
53.261 3.969 1.681 546720
53.261 3.969 1.681 546720
53.264 1.096 1.780 2087991
53.265 1.582 2.211 758492
53.265 1.097 1.100 2330486
53.267 0.820 1.097 2174591
53.268 1.349 1.099 528634
53.268 0.822 1.780 2106237
53.273 8.040 1.780 819369
53.275 1.032 1.586 1652734
53.276 1.767 1.098 2256319
53.287 2.571 1.100 297077
53.301 0.645 2.107 713177
53.315 8.290 2.129 990718
53.318 8.625 2.128 1864088
53.320 2.313 2.118 12931251
53.320 2.313 2.118 12931251
53.320 3.219 1.100 731201
53.327 8.630 2.228 1831377
53.327 2.524 2.227 1582347
53.329 8.287 2.226 940743
53.337 2.212 2.227 12534852
53.344 4.121 2.227 2108476
53.371 4.149 2.123 4014314
53.392 7.203 3.117 654534
53.453 8.005 1.696 249275
53.459 3.618 1.628 454438
53.464 8.461 1.695 547792
53.467 4.658 3.117 3497086
53.476 4.065 1.680 2092591
53.477 0.990 1.629 1434596
53.477 2.962 1.681 5768658
53.478 1.669 1.072 1187374
53.480 2.881 1.631 3186687
53.482 1.623 2.189 859585
53.489 2.110 1.681 640217
53.489 8.978 1.624 338744
53.493 7.216 3.199 600420
53.497 2.309 1.690 631974
53.501 1.456 1.656 17465968
53.504 7.625 1.624 261540
53.506 0.794 0.788 2677469
53.521 3.194 1.796 838731
53.523 0.795 2.028 2403409
53.529 0.682 0.788 1723976
53.534 3.588 0.790 708449
53.536 3.586 2.029 599000
53.536 2.031 0.786 2669856
53.543 7.863 1.661 375114
53.544 8.114 0.785 528927
53.552 4.654 3.203 4362466
53.562 8.572 2.015 579655
53.580 1.411 1.943 2816492
53.584 4.396 2.013 772105
53.601 3.944 1.936 1708709
53.605 4.392 2.093 1429714
53.610 8.984 2.131 1059616
53.610 8.984 2.131 1059616
53.617 3.738 1.950 1266774
53.627 3.768 2.122 1908788
53.630 8.161 2.122 2862007
53.652 7.746 1.957 687337
53.653 7.748 2.099 533865
53.844 2.181 1.954 6126962
53.874 4.278 1.955 1309732
53.890 8.071 1.955 3100115
53.919 2.330 1.953 2513448
53.935 4.119 1.958 2817502
54.214 3.679 2.087 510180
54.216 0.540 2.084 279919
54.224 8.115 2.145 492787
54.235 0.538 2.134 241584
54.242 8.111 2.089 628413
54.248 4.032 2.089 1726356
54.248 1.145 2.089 848142
54.253 3.677 2.139 539032
54.253 7.635 2.089 1880272
54.254 4.027 2.138 1600153
54.255 2.597 2.088 1338751
54.255 2.596 2.134 1111272
54.258 2.327 2.136 2456584
54.258 0.930 2.091 1570696
54.263 0.932 2.134 1623087
54.267 1.143 2.133 801607
54.272 7.634 2.135 1728189
54.274 1.476 2.091 301835
54.294 2.335 2.090 2800819
54.305 1.472 2.134 250920
54.837 2.460 4.102 415218
54.848 8.415 2.269 169192
54.854 8.139 4.103 906613
54.860 7.834 2.283 1187910
54.877 2.135 4.103 1844352
54.878 0.917 2.281 2153409
54.881 0.262 2.282 1750102
54.883 3.253 2.283 512201
54.883 1.897 4.101 311762
54.889 2.866 4.626 5013675
54.892 3.635 2.282 361068
54.894 1.414 4.104 7246581
54.895 0.750 2.281 1037844
54.896 8.266 2.282 1164453
54.903 8.006 4.104 2270791
54.916 7.829 4.105 575738
54.918 3.959 2.283 302339
55.001 1.590 1.986 0
55.001 0.942 1.597 0
55.001 0.953 1.990 0
55.001 7.386 1.596 0
55.001 7.389 1.985 0
55.001 3.635 1.599 0
55.001 3.644 1.988 0
55.001 1.980 1.599 0
55.001 8.288 4.194 0
55.001 1.489 4.192 0
55.001 2.136 4.189 0
55.001 7.916 4.627 0
;
save_
save_c13_noesy_arom
_Saveframe_category spectral_peak_list
_Experiment_label "3D 1H-13C NOESY"
_Number_of_spectral_dimensions ?
loop_
_Expt_dimension_ID
_Atom_type
_Spectral_region
1 C C
2 H H
3 H HC
stop_
_Sample_label $sample_NC
_Sample_conditions_label $sample_conditions_1
_Text_data_format text
_Text_data
;
w1 w2 w3 Data Height
132.194 1.626 7.177 355357
132.269 1.999 7.183 132869
121.235 0.524 7.622 404293
116.341 3.677 8.416 157866
130.905 1.608 7.416 143887
116.384 3.986 8.411 306429
116.422 0.542 8.410 170740
117.452 1.505 8.283 182349
117.457 2.987 8.278 137789
120.172 3.963 6.858 283958
120.183 1.793 6.860 283663
133.555 1.005 7.083 325671
133.592 1.531 7.086 302052
133.626 7.997 7.082 506535
133.589 4.797 7.083 1488353
133.573 2.641 7.083 1767124
133.577 3.022 7.085 1450836
133.578 6.780 7.085 4700584
133.686 8.773 7.083 178229
133.567 2.342 7.085 208015
133.563 0.626 7.085 612863
133.611 2.134 7.084 356809
133.579 7.091 7.084 31601148
118.296 1.011 6.772 204836
118.293 1.541 6.773 480015
118.198 2.637 6.772 237940
118.279 7.090 6.774 5358471
118.274 6.779 6.773 35034784
118.279 2.171 6.773 412800
118.266 2.274 6.773 359727
118.233 2.916 6.774 246604
118.376 7.544 6.770 104470
118.375 3.972 6.772 145407
118.315 0.883 6.773 288304
118.272 0.643 6.773 433293
121.265 3.620 7.621 247945
121.379 0.938 7.626 914549
121.368 1.179 7.625 139453
121.336 8.970 7.628 78145
121.302 1.850 7.625 268364
121.365 2.013 7.627 220532
121.355 7.403 7.622 529365
121.371 4.458 7.621 105173
121.379 2.918 7.628 339268
121.399 3.422 7.625 189175
120.439 0.822 6.855 873322
120.189 0.512 6.857 347519
120.152 8.262 6.855 91715
120.413 3.289 6.855 477655
120.263 8.068 6.850 177398
117.459 0.513 8.288 283511
117.428 0.812 8.293 140814
128.965 1.313 6.930 89058
129.182 2.085 6.940 124600
129.177 8.779 6.937 199368
129.161 3.636 6.937 496196
129.135 3.955 6.939 389027
129.125 0.258 6.929 183516
129.139 0.916 6.939 783018
129.129 6.945 6.937 6267512
129.096 7.174 6.936 317949
129.109 7.420 6.939 1425220
129.161 0.767 6.934 348289
132.275 0.272 7.181 151819
132.278 8.414 7.181 209030
132.188 4.157 7.182 482615
132.170 3.186 7.180 863767
132.173 3.443 7.179 708595
132.411 7.422 7.180 1252454
132.148 8.619 7.182 266518
132.172 3.970 7.180 425471
132.237 0.781 7.181 760832
131.236 1.342 7.413 136527
131.129 8.784 7.414 303642
131.154 3.630 7.413 197254
131.137 3.966 7.411 362491
131.104 0.254 7.409 215382
131.137 0.898 7.413 518160
131.144 6.942 7.412 1379726
131.052 7.177 7.413 852682
131.175 0.773 7.413 661849
119.702 4.171 7.195 167902
119.887 1.951 7.201 166428
119.869 4.624 7.195 564414
119.997 3.137 7.196 882074
;
save_
save_d2o_c13_noesy_aliph
_Saveframe_category spectral_peak_list
_Experiment_label "3D 1H-13C NOESY"
_Number_of_spectral_dimensions ?
loop_
_Expt_dimension_ID
_Atom_type
_Spectral_region
1 C C
2 H H
3 H HC
stop_
_Sample_label $sample_NC_in_D2O
_Sample_conditions_label $sample_conditions_1
_Text_data_format text
_Text_data
;
w1 w2 w3 Data Height
31.094 1.997 1.584 4025768
31.094 0.754 2.298 781961
31.180 3.211 1.989 574747
31.186 1.115 3.904 1298264
31.188 1.589 1.988 6240746
31.193 2.946 1.984 296836
31.197 3.635 1.583 763455
31.198 2.947 1.599 374654
31.199 2.575 3.892 599185
31.213 1.352 3.904 4693850
31.213 3.201 1.586 615738
31.219 0.936 1.584 1211281
31.222 0.536 3.923 2062289
31.227 3.634 1.982 1219434
31.244 2.856 3.897 812766
31.251 0.810 3.912 3758010
31.253 1.482 3.922 9693339
31.253 1.482 3.922 9693339
31.275 1.033 4.602 638977
31.289 1.885 4.603 2289113
31.296 1.659 4.600 3242992
31.302 2.062 4.602 3056255
31.313 1.943 3.925 1135321
31.316 1.353 4.604 2035472
31.340 1.715 3.965 11172947
31.340 1.715 3.965 11172947
31.340 1.715 3.965 11172947
31.384 7.192 3.965 990984
31.386 3.614 2.482 928325
31.397 3.970 1.706 1194331
31.398 2.104 3.831 2153012
31.399 1.488 3.830 11390345
31.403 1.706 1.701 9126271
31.406 7.255 4.659 1216018
31.454 3.771 2.245 837117
31.472 2.984 1.690 728072
31.473 1.126 2.247 4731446
31.486 0.999 2.247 4136216
31.486 0.929 2.485 3291940
31.487 7.534 2.483 2171410
31.488 1.149 2.485 2904634
31.489 7.526 2.249 1291034
31.493 1.347 1.706 789787
31.501 4.030 2.248 1093189
31.501 7.815 2.244 2466199
31.503 4.273 1.842 684906
31.517 1.542 1.837 3814195
31.531 1.848 1.704 6474351
31.533 1.710 1.838 6663387
31.536 2.976 1.841 669127
31.539 4.277 1.690 617711
31.548 1.541 1.703 4080312
31.559 2.382 4.390 1515623
31.560 3.735 1.961 1032131
31.562 4.201 2.703 553631
31.575 2.092 4.390 3130884
31.577 2.501 2.490 37049012
31.605 2.502 2.694 9480151
31.609 1.100 1.971 3621976
31.613 2.320 2.490 3175562
31.614 3.042 1.706 530211
31.628 2.706 2.493 9755996
31.631 0.687 3.895 2072330
31.639 0.730 1.974 1265312
31.640 2.708 2.696 43819160
31.640 0.916 1.966 3917250
31.647 3.442 3.899 1157244
31.661 3.196 3.897 798895
31.674 2.157 2.489 2334448
31.683 4.212 2.497 522199
31.697 1.006 4.562 599809
31.718 2.317 2.694 1758921
31.729 3.216 4.594 4994750
31.729 3.216 4.594 4994750
31.748 1.477 2.087 1368369
31.768 2.149 2.699 1303530
31.779 3.854 2.095 1845512
31.792 0.821 2.096 4310117
31.796 0.933 2.095 4683156
31.820 0.824 4.550 855838
31.839 3.632 1.986 1137018
31.852 2.578 4.553 2427558
31.853 4.176 4.554 1385192
31.940 2.165 4.523 2171918
31.942 2.873 4.525 8290577
31.942 2.873 4.525 8290577
31.947 7.668 1.826 933850
31.963 1.453 2.001 2039756
31.977 1.836 1.999 13726534
31.980 1.353 1.832 1834588
31.987 2.009 1.828 13960519
31.996 1.455 1.830 2112323
31.998 4.052 2.000 2003241
32.021 4.054 1.828 1813798
32.027 3.630 1.832 780423
32.033 7.665 1.999 553724
32.039 1.632 1.998 1794302
32.120 4.548 2.161 230780
32.154 1.006 2.158 4493542
32.167 0.902 2.158 4580322
32.177 3.538 2.163 990654
32.193 3.462 4.468 2199182
32.235 2.914 4.469 1641099
32.312 1.926 3.941 4757544
32.321 1.787 3.943 1493764
32.326 1.410 3.941 4046654
32.589 1.663 1.899 7898886
32.589 1.663 1.899 7898886
32.625 1.851 4.165 3335505
32.630 3.138 4.162 744360
32.632 0.922 4.165 7805905
32.645 4.054 1.899 5777140
32.652 2.953 1.901 1036077
32.662 1.455 1.899 4884894
32.692 1.556 4.163 4091301
32.703 2.635 4.801 2159352
32.703 3.023 4.800 3250957
32.710 7.093 4.799 4552042
32.748 6.782 4.799 598500
32.770 3.956 2.031 569213
32.773 4.451 2.481 782765
32.791 3.059 4.268 1339854
32.793 1.848 4.269 3414274
32.793 1.541 4.267 3774918
32.798 1.712 4.269 2798067
32.802 2.039 2.026 16797128
32.805 2.489 2.027 8156206
32.825 2.039 2.479 11908186
32.838 4.448 2.024 541885
32.839 3.712 2.025 703481
32.850 3.703 2.473 560840
32.887 2.617 2.187 5602673
32.893 3.938 2.488 485795
32.897 2.195 2.609 8101100
32.988 7.090 1.516 636084
33.001 1.028 1.515 2778204
33.020 1.152 1.514 4098116
33.026 6.788 1.512 503451
33.041 4.110 1.514 4919391
33.062 2.310 2.156 6769307
33.069 1.526 4.102 9774842
33.069 2.161 2.307 6498699
33.082 1.151 4.103 2567791
33.082 3.959 2.309 377605
33.095 1.023 4.103 1716967
33.100 4.216 2.307 650733
33.113 4.205 2.155 729452
33.144 3.961 2.151 670880
33.164 1.038 4.212 813238
33.177 2.009 4.205 1409639
33.179 2.883 4.211 2832276
33.192 0.726 4.211 1943820
33.197 2.785 4.210 3089578
33.233 1.961 4.107 7945089
33.239 2.341 4.107 1611219
33.244 2.206 4.106 3262529
33.286 2.151 3.960 1630757
33.302 0.597 3.957 3527590
33.312 1.301 3.955 822264
33.323 2.312 3.957 1087446
33.344 0.874 3.963 1810074
33.394 3.980 4.504 3447394
33.410 4.200 4.502 3262150
33.448 6.768 3.978 329828
33.486 0.998 2.467 4390031
33.489 3.847 2.450 693184
33.564 1.574 3.694 2245143
33.567 2.131 3.693 1297023
33.568 0.931 3.696 903003
33.571 0.545 3.693 3520794
33.575 1.422 3.695 2782608
33.618 4.401 2.369 663596
33.640 2.096 2.371 15651877
33.687 1.651 2.452 1175260
33.697 3.741 2.578 534243
33.711 3.737 2.509 729084
33.724 4.097 2.574 1608490
33.731 1.475 2.461 1505700
33.731 1.475 2.461 1505700
33.733 1.130 3.925 998501
33.733 2.293 2.574 13515098
33.738 0.944 2.308 2085550
33.743 1.394 3.926 3930536
33.743 1.394 3.926 3930536
33.747 2.048 2.309 11960345
33.751 0.754 3.926 3843943
33.752 1.685 3.925 2323662
33.754 2.187 2.454 12886066
33.761 0.823 2.306 1286641
33.764 3.840 2.307 2597211
33.776 4.074 2.457 3086590
33.790 1.478 2.310 1469746
33.972 3.860 4.412 5045390
33.981 1.078 4.927 571380
33.991 1.495 4.925 2173939
34.018 3.955 4.923 3141138
34.034 3.725 4.925 2272542
34.097 2.479 3.844 1280838
34.114 1.830 3.852 1270826
34.134 0.734 3.844 4806568
34.142 2.124 4.059 4094103
34.143 2.947 4.060 627438
34.150 2.456 4.060 2986950
34.155 0.978 3.847 3413465
34.176 1.968 3.853 1820151
34.177 1.907 4.057 4620477
34.239 1.384 3.959 3142948
34.251 6.937 3.951 593408
34.256 1.861 3.960 3465187
34.268 0.866 3.959 5125407
34.269 8.198 1.898 -221210
34.275 1.187 3.871 961246
34.280 1.663 4.054 1341384
34.337 1.544 1.886 1303344
34.342 1.592 3.880 1681524
34.347 1.886 1.876 3681182
34.355 1.345 1.872 921190
34.361 2.056 2.050 2912972
34.368 0.546 3.875 1373503
34.368 1.887 2.050 3489227
34.382 1.352 2.047 914512
34.383 2.062 1.878 2996459
34.394 1.550 2.063 1344608
34.415 7.597 3.872 843312
34.438 1.030 1.874 695772
34.447 1.033 2.057 792503
34.473 1.594 4.004 2063883
34.473 1.594 4.004 2063883
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46.233 3.996 1.116 3061957
46.239 3.528 1.116 3225931
46.245 4.176 1.115 4686598
46.251 2.432 1.118 1135002
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46.269 1.482 1.120 1786694
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46.271 6.933 0.773 1426809
46.278 2.032 0.776 6157863
46.282 0.942 1.114 9720854
46.289 0.270 1.117 1060410
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46.364 4.110 1.029 5315263
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46.391 1.987 0.842 5626457
46.396 2.326 0.926 1928218
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47.540 1.475 1.119 1671992
47.544 4.029 1.113 2047719
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47.717 1.301 0.587 4722830
47.719 2.337 0.588 1435313
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47.728 6.949 0.922 1867264
47.732 1.006 0.588 5933482
47.737 7.415 0.924 1130792
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47.877 1.810 0.910 7658396
47.890 1.563 0.911 6316700
47.890 1.563 0.911 6316700
47.893 4.177 0.909 5222191
47.907 2.066 0.930 3438875
47.910 1.305 0.935 4126586
47.935 3.250 0.629 1234166
47.936 0.272 0.631 6410946
47.938 1.925 0.934 5231997
47.941 1.598 0.631 3105512
47.942 7.188 0.630 992710
47.948 1.997 0.631 2396554
47.949 1.781 0.630 5983372
47.952 2.589 0.943 1235480
47.955 7.418 0.631 756081
47.957 3.423 0.942 1356942
47.958 3.979 0.937 4619651
47.960 8.772 0.937 750329
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48.005 1.379 0.864 4048632
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48.102 1.821 0.726 5151010
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48.129 2.477 0.730 1277828
48.129 1.970 0.727 3919592
48.164 6.950 3.959 997947
48.171 1.469 0.727 3018472
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48.208 3.970 3.636 2359950
48.210 3.646 3.961 2494140
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48.232 0.764 3.948 626215
48.237 7.410 3.946 609710
48.244 7.412 3.651 604375
48.245 8.837 3.625 356548
48.245 0.753 3.637 594850
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48.247 2.301 3.638 684232
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48.323 0.855 0.559 6058404
48.329 7.673 0.557 1011518
48.335 8.825 3.947 409024
48.338 1.408 0.559 5882213
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48.343 3.877 0.560 1554008
48.345 3.533 0.558 1064674
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48.351 3.702 0.558 2772096
48.368 1.203 0.559 3512786
48.495 4.113 1.008 919315
48.526 4.114 1.139 946377
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48.689 3.705 0.500 2095601
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48.701 1.346 0.501 5504692
48.704 0.854 0.503 5421332
48.710 1.203 0.502 4337925
48.711 3.879 0.500 1471348
48.714 2.928 0.500 719828
48.722 7.667 0.502 1065149
48.730 2.062 1.530 1225156
48.780 3.018 1.536 916782
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48.876 3.026 1.398 2417410
48.884 3.950 1.399 2697508
48.887 1.913 1.389 9123659
48.887 1.913 1.389 9123659
48.887 1.913 1.389 9123659
48.902 1.657 1.371 16190824
48.932 4.041 1.367 1758281
49.030 3.637 0.736 378759
49.053 2.875 1.442 1576214
49.058 2.877 1.335 1810655
49.060 0.987 1.343 1374251
49.060 0.987 1.343 1374251
49.068 0.986 1.439 1303600
49.108 4.051 1.427 1860828
49.108 4.051 1.427 1860828
49.131 2.361 0.664 844493
49.147 1.298 0.660 2524780
49.150 2.136 0.660 989506
49.154 1.478 0.663 2197802
49.163 3.507 0.656 953487
49.174 3.971 0.655 620360
49.182 6.788 0.666 516297
49.225 7.096 0.655 601206
49.266 1.399 0.741 2344057
49.268 6.947 0.737 853379
49.271 2.301 0.738 2260475
49.274 7.420 0.737 2012073
49.278 1.127 0.741 2759140
49.286 0.272 0.740 6125662
49.302 7.187 0.738 1331066
49.302 7.187 0.738 1331066
49.304 3.940 0.738 3640882
49.325 1.705 0.739 2094407
49.359 4.048 1.628 892262
49.369 2.966 1.421 1708940
49.372 1.661 1.423 17612176
49.415 1.434 1.628 10851471
49.418 2.968 1.630 1436065
49.430 1.896 1.631 5198678
49.656 1.596 0.718 2869392
49.670 2.003 0.716 2962752
49.683 1.036 0.717 4563950
49.715 1.777 0.717 2631246
49.715 1.777 0.717 2631246
49.742 4.216 0.713 639532
49.768 1.708 0.805 4153484
49.777 7.416 0.804 1796635
49.782 7.190 0.802 2216654
49.796 3.948 0.528 1041944
49.800 1.445 0.526 2273517
49.800 0.274 0.805 3794190
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49.828 6.927 0.534 463220
49.834 0.794 0.527 10418334
49.849 3.954 0.803 2088487
49.854 8.487 0.529 1038602
49.880 2.028 0.527 3539094
49.998 3.870 0.937 1231198
50.010 4.168 0.939 724534
50.012 0.950 0.942 254671440
50.016 1.392 0.808 3650344
50.033 3.576 0.934 661499
50.035 1.568 0.941 5404929
50.041 2.311 0.945 1281487
50.044 4.027 0.940 2411168
50.053 1.993 0.939 5690484
50.079 3.255 0.806 772004
50.107 3.551 0.807 800089
50.129 1.832 0.940 5880470
50.136 7.593 0.935 713290
50.147 4.170 0.808 658586
50.187 1.471 0.666 3985252
50.192 3.889 0.664 1177036
50.195 0.945 1.981 2289128
50.198 1.858 0.807 2918383
50.200 1.111 0.665 2972626
50.204 1.965 0.664 2953930
50.211 0.272 0.664 3925448
50.220 3.527 0.659 1004359
50.316 1.826 0.664 3160566
50.342 8.409 0.649 249549
50.362 1.784 0.808 2803228
50.371 0.536 2.028 1827412
50.398 1.440 2.023 575219
50.421 8.491 2.030 967366
50.458 0.797 2.022 2219065
50.503 1.598 1.985 516574
50.579 0.849 1.982 1948967
50.607 7.601 1.966 930646
50.719 3.690 1.401 512988
50.720 3.428 0.753 628775
50.721 2.079 0.752 1597076
50.722 0.941 0.750 8557863
50.740 2.592 0.751 713873
50.753 3.998 0.750 1141442
50.758 1.305 0.753 1581845
50.770 3.255 0.749 813270
50.800 0.574 1.395 1695831
50.808 0.933 1.796 5052950
50.859 2.182 4.481 800228
50.862 1.203 4.485 4265940
50.862 1.203 4.485 4265940
50.864 0.676 4.481 1652571
50.865 4.312 4.485 864682
50.872 1.929 0.749 1966423
50.879 4.490 4.478 1364332
50.881 3.505 4.484 1041492
50.923 0.593 1.291 2411992
50.937 1.560 1.793 3253166
50.946 0.870 1.292 955919
50.960 4.285 1.528 1175955
50.970 4.182 1.783 563900
50.971 1.698 1.522 6621144
50.971 2.983 1.528 3527819
50.978 2.592 3.412 6695788
50.979 3.997 3.411 1702454
50.981 0.777 2.584 3158197
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50.985 3.420 3.412 7286134
50.985 0.729 1.796 3557202
50.986 0.778 3.411 2441412
50.989 3.422 2.585 5916744
50.989 0.276 1.813 702098
50.991 0.944 2.587 2309419
50.991 0.944 3.413 2727185
50.996 1.845 1.529 4922203
51.001 4.006 2.583 1706173
51.039 3.942 1.477 964622
51.063 0.880 1.772 3264474
51.118 1.028 1.769 1316512
51.127 0.645 1.771 2927725
51.144 3.985 1.770 860314
51.232 3.233 1.739 209108
51.268 1.385 1.774 1513992
51.299 4.499 3.499 354342
51.299 1.495 1.485 140963488
51.327 0.890 1.486 3507724
51.332 1.210 1.484 23043324
51.337 3.504 4.302 1689089
51.339 0.670 4.301 1231329
51.351 0.894 1.201 4531198
51.354 1.493 1.201 22038618
51.355 2.181 3.498 1320037
51.364 2.182 4.300 1176534
51.367 0.666 3.493 1381706
51.369 1.200 4.302 948508
51.378 3.504 3.487 1825598
51.389 4.343 3.493 688234
51.389 4.313 4.306 777772
51.392 1.200 3.495 974529
51.402 1.342 1.926 407035
51.415 4.493 4.284 254286
51.421 1.477 3.500 623652
51.492 0.758 1.923 1458273
51.502 0.947 1.924 2164998
51.511 3.991 1.916 529098
51.555 4.452 2.013 265464
51.556 8.772 1.927 757057
51.682 3.944 2.031 982467
51.713 3.702 2.035 1361500
51.713 3.702 2.035 1361500
51.714 2.486 2.033 2902696
51.733 2.493 3.706 524966
51.738 3.944 2.082 1103034
51.755 3.954 3.689 2144809
51.756 2.051 3.691 2518077
51.761 3.698 3.947 2391715
51.770 1.021 3.687 2174216
51.776 2.048 3.946 2564207
51.780 1.025 3.949 1733806
51.785 4.657 3.714 264736
51.803 4.703 3.928 192092
51.832 2.490 3.945 690827
51.901 0.948 2.015 1522198
51.927 3.842 2.014 1855287
51.955 2.312 2.061 6568093
51.984 0.905 2.283 644237
51.986 4.094 2.274 2566304
52.003 2.514 2.276 8606505
52.014 3.738 2.274 1593469
52.048 1.871 1.619 1235852
52.066 1.358 1.618 3647173
52.069 2.064 1.666 1255068
52.074 1.653 1.617 39382108
52.074 3.013 1.665 1614402
52.084 3.011 1.617 1591675
52.090 2.051 1.615 1154481
52.099 1.356 1.664 3628000
52.105 1.476 2.083 672490
52.150 0.863 1.627 689717
52.150 0.863 1.627 689717
52.155 2.912 1.662 1537107
52.162 1.477 2.273 457682
52.193 1.436 2.106 697523
52.234 1.436 2.170 894082
52.234 4.078 2.099 2855220
52.238 2.452 2.176 7020446
52.239 4.080 2.177 2577077
52.253 0.670 2.290 506567
52.266 3.503 2.280 647119
52.266 6.774 2.178 350981
52.274 3.508 2.168 654968
52.277 6.777 2.276 642783
52.457 2.391 2.103 12119617
52.457 2.391 2.103 12119617
52.497 4.216 2.105 2453426
52.497 4.216 2.105 2453426
52.497 0.793 3.304 1102418
52.532 4.019 3.310 1280475
52.535 4.308 3.306 981938
52.548 6.931 3.310 967361
52.560 0.540 3.314 729678
52.604 3.629 1.557 725972
52.645 1.992 1.520 1647731
52.645 1.992 1.520 1647731
52.657 3.639 1.508 728052
52.674 3.193 1.566 816102
52.682 2.487 1.509 557351
52.697 0.818 1.507 822210
52.737 3.209 1.498 824457
52.748 0.828 1.582 813970
52.748 0.828 1.582 813970
52.764 2.455 1.582 389961
52.765 1.199 2.924 587212
52.792 7.666 3.462 524554
52.797 0.528 2.908 944717
52.810 3.456 3.446 3544842
52.819 2.930 3.450 3470148
52.827 2.929 2.922 3690836
52.839 3.461 2.922 3074077
52.851 0.521 3.450 685972
52.884 3.926 2.053 2025231
52.896 7.671 2.908 689748
52.917 1.192 3.437 519945
52.970 7.252 3.126 859908
52.981 3.026 1.769 3348091
52.984 6.790 1.577 612465
53.014 1.414 1.771 7309849
53.028 4.661 3.129 533423
53.028 4.661 3.129 533423
53.043 1.578 2.906 12725464
53.047 1.022 1.579 2728016
53.047 1.022 1.579 2728016
53.047 1.022 1.579 2728016
53.048 3.938 1.772 959114
53.053 1.159 1.575 4221914
53.064 1.673 2.200 354503
53.082 2.908 1.575 5285158
53.082 2.908 1.575 5285158
53.093 4.153 2.344 1294004
53.123 2.360 2.346 16832726
53.124 2.112 2.343 9162640
53.124 3.225 1.090 341723
53.125 3.850 2.922 60357
53.162 2.540 2.219 2540645
53.163 1.340 1.082 490887
53.164 4.112 2.216 1573380
53.172 1.106 1.100 1529429
53.179 1.106 1.763 1504481
53.180 1.777 1.085 1797926
53.180 1.777 1.085 1797926
53.198 2.354 2.104 19567434
53.198 2.354 2.104 19567434
53.206 8.037 1.083 539700
53.210 0.817 1.774 2638342
53.217 3.639 1.618 703842
53.221 0.814 1.092 2695176
53.224 4.160 2.113 3274309
53.238 1.491 2.116 1136252
53.244 0.998 1.614 2399507
53.253 4.132 1.567 366201
53.261 3.906 1.098 405782
53.266 7.270 3.211 777036
53.286 0.662 2.091 829892
53.296 1.904 1.668 9873572
53.298 8.035 1.778 566552
53.298 1.454 1.653 22434478
53.306 2.332 1.676 989087
53.309 4.059 1.665 2220072
53.309 4.059 1.665 2220072
53.309 4.059 1.665 2220072
53.323 2.955 1.670 9656293
53.323 2.955 1.670 9656293
53.329 4.662 3.221 687622
53.329 4.662 3.221 687622
53.350 2.574 1.065 142859
53.351 3.740 1.949 1342890
53.369 3.223 1.773 346853
53.419 0.772 0.750 716058
53.433 2.095 2.090 83066032
53.439 3.775 2.132 1764100
53.475 1.410 1.918 3700426
53.478 8.119 2.037 550608
53.482 2.033 0.777 1600178
53.482 3.949 1.933 1834357
53.491 0.796 2.021 1680144
53.494 0.661 0.792 1518358
53.501 3.587 2.012 355821
53.513 3.599 0.783 439578
53.525 4.394 1.992 430346
53.543 8.193 2.144 953510
53.548 4.391 2.064 501189
53.580 8.120 0.792 553158
53.646 1.613 2.168 240967
53.687 4.282 1.940 725450
53.722 2.202 1.947 11266392
53.743 2.338 1.954 4400008
53.772 4.116 1.946 3266266
54.076 1.482 2.121 418010
54.076 1.482 2.121 418010
54.113 0.563 2.104 436040
54.118 8.119 2.086 603748
54.118 8.119 2.086 603748
54.124 2.338 2.092 4079946
54.124 2.338 2.092 4079946
54.127 3.706 2.070 642972
54.127 3.706 2.070 642972
54.132 0.934 2.096 2226406
54.132 0.934 2.096 2226406
54.168 1.145 2.107 1152903
54.168 1.145 2.107 1152903
54.173 4.030 2.084 1558284
54.173 4.030 2.084 1558284
54.192 2.600 2.093 1767771
54.192 2.600 2.093 1767771
54.665 2.459 4.085 950207
54.729 2.127 4.097 2255251
54.741 1.419 4.095 9928214
54.786 0.935 2.292 2832510
54.806 0.273 2.293 2813745
54.814 0.755 2.293 1448515
54.872 2.868 4.609 7045709
54.922 3.261 2.293 646896
55.000 7.843 2.273 0
;
save_
save_4d_noesy
_Saveframe_category spectral_peak_list
_Experiment_label "4D 1H-13C NOESY"
_Number_of_spectral_dimensions ?
loop_
_Expt_dimension_ID
_Atom_type
_Spectral_region
1 C C
2 C C
3 H CH
4 H HC
stop_
_Sample_label $sample_NC_in_D2O
_Sample_conditions_label $sample_conditions_1
_Text_data_format text
_Text_data
;
w1 w2 w3 w4 Data Height
13.880 13.557 0.653 0.650 6967376
13.880 18.753 0.885 0.650 725297
13.880 29.485 2.023 0.650 185653
13.880 29.526 0.781 0.650 189705
13.880 24.511 3.221 0.651 146405
13.880 25.083 3.570 0.651 113625
13.880 21.344 1.433 0.652 -64883
13.880 21.344 1.433 0.652 -64883
13.880 29.128 3.117 3.923 -14943
13.880 21.770 3.947 3.909 29783
13.880 26.056 0.659 3.896 104296
13.880 13.557 2.038 4.600 -168201
13.880 16.417 0.249 4.658 -78802
13.880 19.572 1.928 3.912 -51513
13.880 18.432 2.847 3.874 -53242
13.880 18.573 2.582 3.889 -50800
13.880 16.526 0.807 3.905 232744
13.880 17.758 1.480 4.175 874159
13.880 29.125 2.180 4.175 184348
13.880 13.557 4.171 4.174 2678310
13.880 28.727 0.175 3.958 -63613
13.880 28.787 0.179 3.897 -37342
13.880 28.218 2.143 4.092 131460
13.880 17.895 1.479 3.825 874187
13.880 21.243 0.804 3.833 65031
13.880 31.818 2.074 3.827 121922
13.880 22.462 0.934 3.822 131277
13.880 22.667 0.862 8.278 8940
13.880 24.662 1.334 4.605 117351
13.880 22.402 1.014 4.583 48580
13.880 25.576 0.772 3.960 149848
13.880 14.188 4.384 4.386 17913596
13.880 25.827 0.538 3.921 136529
13.880 13.909 3.919 3.920 3799992
13.880 18.037 1.466 3.912 945260
13.880 24.511 3.221 0.651 146405
13.880 25.083 3.570 0.651 113625
13.880 16.792 2.024 0.650 -191019
13.880 13.557 0.653 0.650 6967376
13.880 29.526 0.781 0.650 189705
13.880 29.485 2.023 0.650 185653
13.880 18.753 0.885 0.650 725297
13.880 22.799 1.149 0.650 82325
13.880 22.404 0.852 0.650 293548
13.880 18.515 1.335 0.649 232788
13.880 17.325 3.965 0.650 73771
13.880 23.978 0.939 0.650 387212
13.880 13.557 2.038 4.600 -168201
13.880 28.086 1.641 4.596 279959
13.880 21.270 0.886 3.894 145298
13.880 18.216 2.854 4.605 -488779
13.880 13.966 4.656 4.655 54774648
13.880 29.189 3.206 4.656 1158193
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