Content for NMR-STAR saveframe, "peak_list_3"
save_peak_list_3
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode peak_list_3
_Spectral_peak_list.Entry_ID 16632
_Spectral_peak_list.ID 3
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 3
_Spectral_peak_list.Experiment_name 'aroChsqc (H[C[caro]])'
_Spectral_peak_list.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 2
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID .
_Spectral_peak_list.Assigned_chem_shift_list_label .
_Spectral_peak_list.Details 'Default list'
_Spectral_peak_list.Text_data_format .
_Spectral_peak_list.Text_data .
loop_
_Spectral_dim.ID
_Spectral_dim.Axis_code
_Spectral_dim.Spectrometer_frequency
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Under_sampling_type
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Value_first_point
_Spectral_dim.Absolute_peak_positions
_Spectral_dim.Acquisition
_Spectral_dim.Center_frequency_offset
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_reduced_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 . . H 1 1H . . 3921.56860352 . . . . . . . 16632 3
2 . . C 13 13C . . 3315.22827148 . . . . . . . 16632 3
stop_
loop_
_Peak.ID
_Peak.Figure_of_merit
_Peak.Restraint
_Peak.Details
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 1.0 . . 16632 3
2 1.0 . . 16632 3
3 1.0 . . 16632 3
4 1.0 . . 16632 3
5 1.0 . . 16632 3
6 1.0 . . 16632 3
7 1.0 . . 16632 3
8 1.0 . . 16632 3
9 1.0 . . 16632 3
10 1.0 . . 16632 3
11 1.0 . . 16632 3
12 1.0 . . 16632 3
13 1.0 . . 16632 3
14 1.0 . . 16632 3
15 1.0 . . 16632 3
16 1.0 . . 16632 3
17 1.0 . . 16632 3
18 1.0 . . 16632 3
19 1.0 . . 16632 3
20 1.0 . . 16632 3
21 1.0 . . 16632 3
22 1.0 . . 16632 3
23 1.0 . . 16632 3
24 1.0 . . 16632 3
25 1.0 . . 16632 3
26 1.0 . . 16632 3
27 1.0 . . 16632 3
28 1.0 . . 16632 3
29 1.0 . . 16632 3
30 1.0 . . 16632 3
31 1.0 . . 16632 3
32 1.0 . . 16632 3
33 1.0 . . 16632 3
34 1.0 . . 16632 3
35 1.0 . . 16632 3
36 1.0 . . 16632 3
37 1.0 . . 16632 3
38 1.0 . . 16632 3
39 1.0 . . 16632 3
40 1.0 . . 16632 3
41 1.0 . . 16632 3
42 1.0 . . 16632 3
43 1.0 . . 16632 3
44 1.0 . . 16632 3
45 1.0 . . 16632 3
46 1.0 . . 16632 3
47 1.0 . . 16632 3
48 1.0 . . 16632 3
49 1.0 . . 16632 3
50 1.0 . . 16632 3
51 1.0 . . 16632 3
52 1.0 . . 16632 3
53 1.0 . . 16632 3
54 1.0 . . 16632 3
55 1.0 . . 16632 3
56 1.0 . . 16632 3
57 1.0 . . 16632 3
58 1.0 . . 16632 3
59 1.0 . . 16632 3
60 1.0 . . 16632 3
61 1.0 . . 16632 3
62 1.0 . . 16632 3
stop_
loop_
_Peak_general_char.Peak_ID
_Peak_general_char.Intensity_val
_Peak_general_char.Intensity_val_err
_Peak_general_char.Measurement_method
_Peak_general_char.Entry_ID
_Peak_general_char.Spectral_peak_list_ID
1 -167678.68750000 . height 16632 3
1 -1459682.42188000 . volume 16632 3
2 1243602.12500000 . height 16632 3
2 10732193.00000000 . volume 16632 3
3 225865.42187500 . height 16632 3
3 1999939.18750000 . volume 16632 3
4 867612.50000000 . height 16632 3
4 7363130.25000000 . volume 16632 3
5 -59361.72656250 . height 16632 3
5 -509050.39843800 . volume 16632 3
6 117808.52343800 . height 16632 3
6 995061.29687500 . volume 16632 3
7 -538021.37500000 . height 16632 3
7 -4649482.21875000 . volume 16632 3
8 -1134675.12500000 . height 16632 3
8 -10020787.12500000 . volume 16632 3
9 553668.18750000 . height 16632 3
9 4804222.46875000 . volume 16632 3
10 -2907595.25000000 . height 16632 3
10 -24939047.25000000 . volume 16632 3
11 -4410590.50000000 . height 16632 3
11 -37146753.50000000 . volume 16632 3
12 -484025.00000000 . height 16632 3
12 -4152302.06250000 . volume 16632 3
13 -172151.14062500 . height 16632 3
13 -1529444.07812000 . volume 16632 3
14 -142340.25000000 . height 16632 3
14 -1254229.96875000 . volume 16632 3
15 -158687.71875000 . height 16632 3
15 -1366235.51562000 . volume 16632 3
16 -222746.37500000 . height 16632 3
16 -1923419.39062000 . volume 16632 3
17 -150217.20312500 . height 16632 3
17 -1299508.41406000 . volume 16632 3
18 -232253.26562500 . height 16632 3
18 -2061348.46875000 . volume 16632 3
19 -146455.76562500 . height 16632 3
19 -1319791.78125000 . volume 16632 3
20 -34574.35937500 . height 16632 3
20 -287118.67578100 . volume 16632 3
21 -160227.42187500 . height 16632 3
21 -1433189.20312000 . volume 16632 3
22 -291647.68750000 . height 16632 3
22 -2549703.56250000 . volume 16632 3
23 -212777.23437500 . height 16632 3
23 -1862287.43750000 . volume 16632 3
24 -538021.37500000 . height 16632 3
24 -4649482.21875000 . volume 16632 3
25 -529690.68750000 . height 16632 3
25 -4620811.96875000 . volume 16632 3
26 729247.43750000 . height 16632 3
26 6316056.68750000 . volume 16632 3
27 257574.65625000 . height 16632 3
27 2230905.31250000 . volume 16632 3
28 -576645.12500000 . height 16632 3
28 -5045772.25000000 . volume 16632 3
29 -413089.00000000 . height 16632 3
29 -3602888.65625000 . volume 16632 3
30 -40993.76953120 . height 16632 3
30 -362294.08203100 . volume 16632 3
31 -772425.37500000 . height 16632 3
31 -6772100.43750000 . volume 16632 3
32 -748831.25000000 . height 16632 3
32 -6590431.93750000 . volume 16632 3
33 2422919.50000000 . height 16632 3
33 20845927.25000000 . volume 16632 3
34 1246249.87500000 . height 16632 3
34 10842606.25000000 . volume 16632 3
35 592349.12500000 . height 16632 3
35 5174427.62500000 . volume 16632 3
36 11906222.00000000 . height 16632 3
36 100972043.00000000 . volume 16632 3
37 812187.00000000 . height 16632 3
37 7034700.00000000 . volume 16632 3
38 1391271.37500000 . height 16632 3
38 11907734.37500000 . volume 16632 3
39 -298953.65625000 . height 16632 3
39 -2733276.31250000 . volume 16632 3
40 -347283.31250000 . height 16632 3
40 -3189780.89062000 . volume 16632 3
41 -2697956.25000000 . height 16632 3
41 -23522520.37500000 . volume 16632 3
42 -3074232.25000000 . height 16632 3
42 -26451227.25000000 . volume 16632 3
43 -1082273.37500000 . height 16632 3
43 -9907194.43750000 . volume 16632 3
44 -3012133.50000000 . height 16632 3
44 -26153147.00000000 . volume 16632 3
45 -567843.12500000 . height 16632 3
45 -5016211.31250000 . volume 16632 3
46 -298443.62500000 . height 16632 3
46 -2673391.18750000 . volume 16632 3
47 -483090.84375000 . height 16632 3
47 -4277420.71875000 . volume 16632 3
48 -345033.12500000 . height 16632 3
48 -3117379.53125000 . volume 16632 3
49 -382281.25000000 . height 16632 3
49 -3319124.25000000 . volume 16632 3
50 6746205.00000000 . height 16632 3
50 58377602.50000000 . volume 16632 3
51 -1534.90393066 . height 16632 3
51 -8914.26684570 . volume 16632 3
52 -255330.45312500 . height 16632 3
52 -2240288.04688000 . volume 16632 3
53 -180567.29687500 . height 16632 3
53 -1584654.59375000 . volume 16632 3
54 50448.10937500 . height 16632 3
54 443028.25390600 . volume 16632 3
55 -369050.53125000 . height 16632 3
55 -3105305.68750000 . volume 16632 3
56 -12557.33984380 . height 16632 3
56 -113246.53906200 . volume 16632 3
57 818560.31250000 . height 16632 3
57 7025824.75000000 . volume 16632 3
58 539280.56250000 . height 16632 3
58 4431896.76562000 . volume 16632 3
59 -57834.67968750 . height 16632 3
59 -520113.40625000 . volume 16632 3
60 -247043.35937500 . height 16632 3
60 -2145891.95312000 . volume 16632 3
61 -2474566.00000000 . height 16632 3
61 -21398285.87500000 . volume 16632 3
62 13271.51757810 . height 16632 3
62 113421.40429700 . volume 16632 3
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Chem_shift_val_err
_Peak_char.Line_width_val
_Peak_char.Line_width_val_err
_Peak_char.Phase_val
_Peak_char.Phase_val_err
_Peak_char.Decay_rate_val
_Peak_char.Decay_rate_val_err
_Peak_char.Coupling_pattern
_Peak_char.Bounding_box_upper_val
_Peak_char.Bounding_box_lower_val
_Peak_char.Bounding_box_range_val
_Peak_char.Details
_Peak_char.Derivation_method_ID
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 4.99930047902 . . . . . . . . . . . . . 16632 3
1 2 117.37259001700 . . . . . . . . . . . . . 16632 3
2 1 6.93528254851 . . . . . . . . . . . . . 16632 3
2 2 119.76579439400 . . . . . . . . . . . . . 16632 3
3 1 8.75977662623 . . . . . . . . . . . . . 16632 3
3 2 142.10200745400 . . . . . . . . . . . . . 16632 3
4 1 7.33284690676 . . . . . . . . . . . . . 16632 3
4 2 120.53200091500 . . . . . . . . . . . . . 16632 3
5 1 6.79755286706 . . . . . . . . . . . . . 16632 3
5 2 128.99295057800 . . . . . . . . . . . . . 16632 3
6 1 7.04663043801 . . . . . . . . . . . . . 16632 3
6 2 119.66286348100 . . . . . . . . . . . . . 16632 3
7 1 7.04305740154 . . . . . . . . . . . . . 16632 3
7 2 118.54345832700 . . . . . . . . . . . . . 16632 3
8 1 6.80008730508 . . . . . . . . . . . . . 16632 3
8 2 118.41686200200 . . . . . . . . . . . . . 16632 3
9 1 7.27554928081 . . . . . . . . . . . . . 16632 3
9 2 119.33788347900 . . . . . . . . . . . . . 16632 3
10 1 7.43787782924 . . . . . . . . . . . . . 16632 3
10 2 131.94951087200 . . . . . . . . . . . . . 16632 3
11 1 7.26061364025 . . . . . . . . . . . . . 16632 3
11 2 132.17728732300 . . . . . . . . . . . . . 16632 3
12 1 7.21410639070 . . . . . . . . . . . . . 16632 3
12 2 131.74002549000 . . . . . . . . . . . . . 16632 3
13 1 6.53455198890 . . . . . . . . . . . . . 16632 3
13 2 132.18202871600 . . . . . . . . . . . . . 16632 3
14 1 6.51320806558 . . . . . . . . . . . . . 16632 3
14 2 131.29484239600 . . . . . . . . . . . . . 16632 3
15 1 6.88845638730 . . . . . . . . . . . . . 16632 3
15 2 131.68585505100 . . . . . . . . . . . . . 16632 3
16 1 7.14009138587 . . . . . . . . . . . . . 16632 3
16 2 132.28612371900 . . . . . . . . . . . . . 16632 3
17 1 6.93552083559 . . . . . . . . . . . . . 16632 3
17 2 130.76238472100 . . . . . . . . . . . . . 16632 3
18 1 6.96345856161 . . . . . . . . . . . . . 16632 3
18 2 131.36525144000 . . . . . . . . . . . . . 16632 3
19 1 7.05903499270 . . . . . . . . . . . . . 16632 3
19 2 132.20338322100 . . . . . . . . . . . . . 16632 3
20 1 6.91078937062 . . . . . . . . . . . . . 16632 3
20 2 129.26618894400 . . . . . . . . . . . . . 16632 3
21 1 6.96949114571 . . . . . . . . . . . . . 16632 3
21 2 131.74791160800 . . . . . . . . . . . . . 16632 3
22 1 7.17225110129 . . . . . . . . . . . . . 16632 3
22 2 124.33297283600 . . . . . . . . . . . . . 16632 3
23 1 7.28020855783 . . . . . . . . . . . . . 16632 3
23 2 124.77612603000 . . . . . . . . . . . . . 16632 3
24 1 7.17486675929 . . . . . . . . . . . . . 16632 3
24 2 118.22080000300 . . . . . . . . . . . . . 16632 3
25 1 7.34027302017 . . . . . . . . . . . . . 16632 3
25 2 133.43665825100 . . . . . . . . . . . . . 16632 3
26 1 7.13087453795 . . . . . . . . . . . . . 16632 3
26 2 126.80054536300 . . . . . . . . . . . . . 16632 3
27 1 7.90704918224 . . . . . . . . . . . . . 16632 3
27 2 128.25840788200 . . . . . . . . . . . . . 16632 3
28 1 7.39131699381 . . . . . . . . . . . . . 16632 3
28 2 114.56293333400 . . . . . . . . . . . . . 16632 3
29 1 7.43668733890 . . . . . . . . . . . . . 16632 3
29 2 115.39979882100 . . . . . . . . . . . . . 16632 3
31 1 6.81522815535 . . . . . . . . . . . . . 16632 3
31 2 117.84273750100 . . . . . . . . . . . . . 16632 3
32 1 6.82451747768 . . . . . . . . . . . . . 16632 3
32 2 117.87370190900 . . . . . . . . . . . . . 16632 3
33 1 8.21262484565 . . . . . . . . . . . . . 16632 3
33 2 136.72038306500 . . . . . . . . . . . . . 16632 3
34 1 8.04374389316 . . . . . . . . . . . . . 16632 3
34 2 138.79189931800 . . . . . . . . . . . . . 16632 3
35 1 7.82102218627 . . . . . . . . . . . . . 16632 3
35 2 139.03282477200 . . . . . . . . . . . . . 16632 3
36 1 8.28323180705 . . . . . . . . . . . . . 16632 3
36 2 137.14669252700 . . . . . . . . . . . . . 16632 3
37 1 8.46464272249 . . . . . . . . . . . . . 16632 3
37 2 136.78016774800 . . . . . . . . . . . . . 16632 3
38 1 8.23854821182 . . . . . . . . . . . . . 16632 3
38 2 137.46846792900 . . . . . . . . . . . . . 16632 3
39 1 7.45470014566 . . . . . . . . . . . . . 16632 3
39 2 132.47826758600 . . . . . . . . . . . . . 16632 3
40 1 7.46443347758 . . . . . . . . . . . . . 16632 3
40 2 132.21129001400 . . . . . . . . . . . . . 16632 3
41 1 7.30007602618 . . . . . . . . . . . . . 16632 3
41 2 131.11948917800 . . . . . . . . . . . . . 16632 3
42 1 7.31157338341 . . . . . . . . . . . . . 16632 3
42 2 131.11948917800 . . . . . . . . . . . . . 16632 3
43 1 7.33656374660 . . . . . . . . . . . . . 16632 3
43 2 131.27278727400 . . . . . . . . . . . . . 16632 3
44 1 7.30384075173 . . . . . . . . . . . . . 16632 3
44 2 130.95533191800 . . . . . . . . . . . . . 16632 3
45 1 7.13655839209 . . . . . . . . . . . . . 16632 3
45 2 119.69165890900 . . . . . . . . . . . . . 16632 3
46 1 7.11301466392 . . . . . . . . . . . . . 16632 3
46 2 132.84873407200 . . . . . . . . . . . . . 16632 3
47 1 7.20540801556 . . . . . . . . . . . . . 16632 3
47 2 133.00614496700 . . . . . . . . . . . . . 16632 3
48 1 7.07819252383 . . . . . . . . . . . . . 16632 3
48 2 133.57054106000 . . . . . . . . . . . . . 16632 3
49 1 7.63752444644 . . . . . . . . . . . . . 16632 3
49 2 120.59151250300 . . . . . . . . . . . . . 16632 3
50 1 7.19929997992 . . . . . . . . . . . . . 16632 3
50 2 120.42829195600 . . . . . . . . . . . . . 16632 3
51 1 6.11034215023 . . . . . . . . . . . . . 16632 3
51 2 130.02181846300 . . . . . . . . . . . . . 16632 3
52 1 7.10811436065 . . . . . . . . . . . . . 16632 3
52 2 121.79992734800 . . . . . . . . . . . . . 16632 3
53 1 6.15397319044 . . . . . . . . . . . . . 16632 3
53 2 118.33920153000 . . . . . . . . . . . . . 16632 3
54 1 7.73534380984 . . . . . . . . . . . . . 16632 3
54 2 131.11060140000 . . . . . . . . . . . . . 16632 3
55 1 7.43691115461 . . . . . . . . . . . . . 16632 3
55 2 131.10256944900 . . . . . . . . . . . . . 16632 3
56 1 6.97942683694 . . . . . . . . . . . . . 16632 3
56 2 129.98260933800 . . . . . . . . . . . . . 16632 3
57 1 7.06878499852 . . . . . . . . . . . . . 16632 3
57 2 119.00833529700 . . . . . . . . . . . . . 16632 3
58 1 7.35889944343 . . . . . . . . . . . . . 16632 3
58 2 120.38704153000 . . . . . . . . . . . . . 16632 3
59 1 6.93729057326 . . . . . . . . . . . . . 16632 3
59 2 131.19682029300 . . . . . . . . . . . . . 16632 3
60 1 7.44812304833 . . . . . . . . . . . . . 16632 3
60 2 131.82273285600 . . . . . . . . . . . . . 16632 3
61 1 7.43247240887 . . . . . . . . . . . . . 16632 3
61 2 132.00581020100 . . . . . . . . . . . . . 16632 3
62 1 6.71942722765 . . . . . . . . . . . . . 16632 3
62 2 132.08586091100 . . . . . . . . . . . . . 16632 3
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Set_ID
_Assigned_peak_chem_shift.Magnetization_linkage_ID
_Assigned_peak_chem_shift.Assembly_atom_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Contribution_fractional_val
_Assigned_peak_chem_shift.Figure_of_merit
_Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
_Assigned_peak_chem_shift.Atom_chem_shift_ID
_Assigned_peak_chem_shift.Entity_assembly_ID
_Assigned_peak_chem_shift.Entity_ID
_Assigned_peak_chem_shift.Comp_index_ID
_Assigned_peak_chem_shift.Comp_ID
_Assigned_peak_chem_shift.Atom_ID
_Assigned_peak_chem_shift.Ambiguity_code
_Assigned_peak_chem_shift.Ambiguity_set_ID
_Assigned_peak_chem_shift.Auth_atom_peak_num
_Assigned_peak_chem_shift.Auth_entity_ID
_Assigned_peak_chem_shift.Auth_seq_ID
_Assigned_peak_chem_shift.Auth_comp_ID
_Assigned_peak_chem_shift.Auth_atom_ID
_Assigned_peak_chem_shift.Auth_ambiguity_code
_Assigned_peak_chem_shift.Auth_ambiguity_set_ID
_Assigned_peak_chem_shift.Auth_amb_atom_grp_ID
_Assigned_peak_chem_shift.Resonance_ID
_Assigned_peak_chem_shift.Details
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 1 . . 4.99930047902 1 . 2 . 1 1 27 TYR QE . . . . . . . . . . 407 . 16632 3
1 2 1 . . 117.37259001700 1 . 2 . 1 1 27 TYR CE1 . . . . . . . . . . 404 . 16632 3
2 1 1 . . 6.93528254851 2 . 2 . 1 1 32 HIS HD2 . . . . . . . . . . 317 . 16632 3
2 2 1 . . 119.76579439400 2 . 2 . 1 1 32 HIS CD2 . . . . . . . . . . 315 . 16632 3
3 1 1 . . 8.75977662623 3 . 2 . 1 1 71 HIS HE1 . . . . . . . . . . 737 . 16632 3
3 2 1 . . 142.10200745400 3 . 2 . 1 1 71 HIS CE1 . . . . . . . . . . 736 . 16632 3
4 1 1 . . 7.33284690676 4 . 2 . 1 1 91 HIS HD2 . . . . . . . . . . 963 . 16632 3
4 2 1 . . 120.53200091500 4 . 2 . 1 1 91 HIS CD2 . . . . . . . . . . 961 . 16632 3
5 1 1 . . 6.79755286706 5 . 2 . 1 1 93 PHE HZ . . . . . . . . . . 987 . 16632 3
5 2 1 . . 128.99295057800 5 . 2 . 1 1 93 PHE CZ . . . . . . . . . . 986 . 16632 3
6 1 1 . . 7.04663043801 6 . 2 . 1 1 120 HIS HD2 . . . . . . . . . . 1278 . 16632 3
6 2 1 . . 119.66286348100 6 . 2 . 1 1 120 HIS CD2 . . . . . . . . . . 1277 . 16632 3
7 1 1 . . 7.04305740154 7 . 2 . 1 1 38 TYR QE . . . . . . . . . . 378 . 16632 3
7 2 1 . . 118.54345832700 7 . 2 . 1 1 38 TYR CE1 . . . . . . . . . . 380 . 16632 3
8 1 1 . . 6.80008730508 8 . 2 . 1 1 82 TYR QE . . . . . . . . . . 867 . 16632 3
8 2 1 . . 118.41686200200 8 . 2 . 1 1 82 TYR CE1 . . . . . . . . . . 869 . 16632 3
9 1 1 . . 7.27554928081 9 . 2 . 1 1 132 HIS HD2 . . . . . . . . . . 1402 . 16632 3
9 2 1 . . 119.33788347900 9 . 2 . 1 1 132 HIS CD2 . . . . . . . . . . 1401 . 16632 3
10 1 1 . . 7.43787782924 10 . 2 . 1 1 8 PHE HZ . . . . . . . . . . 67 . 16632 3
10 2 1 . . 131.94951087200 10 . 2 . 1 1 8 PHE CZ . . . . . . . . . . 66 . 16632 3
11 1 1 . . 7.26061364025 11 . 2 . 1 1 8 PHE QD . . . . . . . . . . 62 . 16632 3
11 2 1 . . 132.17728732300 11 . 2 . 1 1 8 PHE CD1 . . . . . . . . . . 64 . 16632 3
12 1 1 . . 7.21410639070 12 . 2 . 1 1 100 PHE QD . . . . . . . . . . 1064 . 16632 3
12 2 1 . . 131.74002549000 12 . 2 . 1 1 100 PHE CD1 . . . . . . . . . . 1066 . 16632 3
13 1 1 . . 6.53455198890 13 . 2 . 1 1 27 TYR QD . . . . . . . . . . 257 . 16632 3
13 2 1 . . 132.18202871600 13 . 2 . 1 1 27 TYR CD1 . . . . . . . . . . 259 . 16632 3
14 1 1 . . 6.51320806558 14 . 2 . 1 1 93 PHE QE . . . . . . . . . . 983 . 16632 3
14 2 1 . . 131.29484239600 14 . 2 . 1 1 93 PHE CE1 . . . . . . . . . . 985 . 16632 3
15 1 1 . . 6.88845638730 15 . 2 . 1 1 75 PHE QD . . . . . . . . . . 784 . 16632 3
15 2 1 . . 131.68585505100 15 . 2 . 1 1 75 PHE CD1 . . . . . . . . . . 785 . 16632 3
16 1 1 . . 7.14009138587 16 . 2 . 1 1 38 TYR QD . . . . . . . . . . 377 . 16632 3
16 2 1 . . 132.28612371900 16 . 2 . 1 1 38 TYR CD1 . . . . . . . . . . 379 . 16632 3
17 1 1 . . 6.93552083559 17 . 2 . 1 1 100 PHE QE . . . . . . . . . . 1065 . 16632 3
17 2 2 . . 130.76238472100 17 . 2 . 1 1 100 PHE CE1 . . . . . . . . . . 1067 . 16632 3
18 1 1 . . 6.96345856161 18 . 2 . 1 1 152 TYR QD . . . . . . . . . . 1619 . 16632 3
18 2 1 . . 131.36525144000 18 . 2 . 1 1 152 TYR CD1 . . . . . . . . . . 1620 . 16632 3
19 1 1 . . 7.05903499270 19 . 2 . 1 1 93 PHE QD . . . . . . . . . . 982 . 16632 3
19 2 1 . . 132.20338322100 19 . 2 . 1 1 93 PHE CD1 . . . . . . . . . . 984 . 16632 3
20 1 1 . . 6.91078937062 20 . 2 . 1 1 61 PHE HZ . . . . . . . . . . 1020 . 16632 3
20 2 1 . . 129.26618894400 20 . 2 . 1 1 61 PHE CZ . . . . . . . . . . 1017 . 16632 3
21 1 1 . . 6.96949114571 21 . 2 . 1 1 124 PHE QD . . . . . . . . . . 1309 . 16632 3
21 2 1 . . 131.74791160800 21 . 2 . 1 1 124 PHE CD1 . . . . . . . . . . 1310 . 16632 3
22 1 1 . . 7.17225110129 22 . 2 . 1 1 40 TRP HH2 . . . . . . . . . . 412 . 16632 3
22 2 1 . . 124.33297283600 22 . 2 . 1 1 40 TRP CH2 . . . . . . . . . . 410 . 16632 3
23 1 1 . . 7.28020855783 23 . 2 . 1 1 96 TRP HH2 . . . . . . . . . . 1025 . 16632 3
23 2 1 . . 124.77612603000 23 . 2 . 1 1 96 TRP CH2 . . . . . . . . . . 1023 . 16632 3
24 1 1 . . 7.17486675929 24 . 2 . 1 1 103 TYR QE . . . . . . . . . . 2123 . 16632 3
24 2 1 . . 118.22080000300 24 . 2 . 1 1 103 TYR CE1 . . . . . . . . . . 2124 . 16632 3
25 1 1 . . 7.34027302017 25 . 2 . 1 1 82 TYR QD . . . . . . . . . . 866 . 16632 3
25 2 1 . . 133.43665825100 25 . 2 . 1 1 82 TYR CD1 . . . . . . . . . . 868 . 16632 3
26 1 1 . . 7.13087453795 26 . 2 . 1 1 40 TRP HD1 . . . . . . . . . . 406 . 16632 3
26 2 1 . . 126.80054536300 26 . 2 . 1 1 40 TRP CD1 . . . . . . . . . . 403 . 16632 3
27 1 1 . . 7.90704918224 27 . 2 . 1 1 96 TRP HD1 . . . . . . . . . . 1019 . 16632 3
27 2 1 . . 128.25840788200 27 . 2 . 1 1 96 TRP CD1 . . . . . . . . . . 1016 . 16632 3
28 1 1 . . 7.39131699381 28 . 2 . 1 1 40 TRP HZ2 . . . . . . . . . . 411 . 16632 3
28 2 1 . . 114.56293333400 28 . 2 . 1 1 40 TRP CZ2 . . . . . . . . . . 408 . 16632 3
29 1 1 . . 7.43668733890 29 . 2 . 1 1 96 TRP HZ2 . . . . . . . . . . 1024 . 16632 3
29 2 1 . . 115.39979882100 29 . 2 . 1 1 96 TRP CZ2 . . . . . . . . . . 1021 . 16632 3
31 1 1 . . 6.81522815535 30 . 2 . 1 1 152 TYR QE . . . . . . . . . . 258 . 16632 3
31 2 1 . . 117.84273750100 30 . 2 . 1 1 152 TYR CE1 . . . . . . . . . . 260 . 16632 3
32 1 1 . . 6.82451747768 31 . 2 . 1 1 68 TYR QE . . . . . . . . . . 708 . 16632 3
32 2 1 . . 117.87370190900 31 . 2 . 1 1 68 TYR CE1 . . . . . . . . . . 710 . 16632 3
33 1 1 . . 8.21262484565 32 . 2 . 1 1 32 HIS HE1 . . . . . . . . . . 318 . 16632 3
33 2 1 . . 136.72038306500 32 . 2 . 1 1 32 HIS CE1 . . . . . . . . . . 316 . 16632 3
34 1 1 . . 8.04374389316 33 . 2 . 1 1 58 HIS HE1 . . . . . . . . . . 2125 . 16632 3
34 2 1 . . 138.79189931800 33 . 2 . 1 1 58 HIS CE1 . . . . . . . . . . 2126 . 16632 3
35 1 1 . . 7.82102218627 34 . 2 . 1 1 120 HIS HE1 . . . . . . . . . . 2131 . 16632 3
35 2 1 . . 139.03282477200 34 . 2 . 1 1 120 HIS CE1 . . . . . . . . . . 2132 . 16632 3
36 1 1 . . 8.28323180705 35 . 2 . 1 1 189 HIS HE1 . . . . . . . . . . 2127 . 16632 3
36 2 1 . . 137.14669252700 35 . 2 . 1 1 189 HIS CE1 . . . . . . . . . . 2128 . 16632 3
37 1 1 . . 8.46464272249 36 . 2 . 1 1 91 HIS HE1 . . . . . . . . . . 964 . 16632 3
37 2 1 . . 136.78016774800 36 . 2 . 1 1 91 HIS CE1 . . . . . . . . . . 962 . 16632 3
38 1 1 . . 8.23854821182 37 . 2 . 1 1 132 HIS HE1 . . . . . . . . . . 2129 . 16632 3
38 2 1 . . 137.46846792900 37 . 2 . 1 1 132 HIS CE1 . . . . . . . . . . 2130 . 16632 3
39 1 1 . . 7.45470014566 38 . 2 . 1 1 61 PHE QD . . . . . . . . . . 629 . 16632 3
39 2 1 . . 132.47826758600 38 . 2 . 1 1 61 PHE CD1 . . . . . . . . . . 630 . 16632 3
40 1 1 . . 7.46443347758 39 . 2 . 1 1 125 PHE QD . . . . . . . . . . 1319 . 16632 3
40 2 1 . . 132.21129001400 39 . 2 . 1 1 125 PHE CD1 . . . . . . . . . . 1320 . 16632 3
41 1 1 . . 7.30007602618 40 . 2 . 1 1 106 TYR QD . . . . . . . . . . 1130 . 16632 3
41 2 1 . . 131.11948917800 40 . 2 . 1 1 106 TYR CD1 . . . . . . . . . . 1131 . 16632 3
42 1 1 . . 7.31157338341 41 . 2 . 1 1 15 PHE QD . . . . . . . . . . 134 . 16632 3
42 2 1 . . 131.11948917800 41 . 2 . 1 1 15 PHE CD1 . . . . . . . . . . 135 . 16632 3
43 1 1 . . 7.33656374660 42 . 2 . 1 1 8 PHE QE . . . . . . . . . . 63 . 16632 3
43 2 1 . . 131.27278727400 42 . 2 . 1 1 8 PHE CE1 . . . . . . . . . . 65 . 16632 3
44 1 3 . . 7.30384075173 43 . 2 . 1 1 61 PHE QE . . . . . . . . . . 2133 . 16632 3
44 2 1 . . 130.95533191800 43 . 2 . 1 1 61 PHE CE1 . . . . . . . . . . 2134 . 16632 3
45 1 1 . . 7.13655839209 44 . 2 . 1 1 141 TYR QE . . . . . . . . . . 1488 . 16632 3
45 2 1 . . 119.69165890900 44 . 2 . 1 1 141 TYR CE1 . . . . . . . . . . 1490 . 16632 3
46 1 1 . . 7.11301466392 45 . 2 . 1 1 103 TYR QD . . . . . . . . . . 1101 . 16632 3
46 2 1 . . 132.84873407200 45 . 2 . 1 1 103 TYR CD1 . . . . . . . . . . 1102 . 16632 3
47 1 1 . . 7.20540801556 46 . 2 . 1 1 141 TYR QD . . . . . . . . . . 1487 . 16632 3
47 2 1 . . 133.00614496700 46 . 2 . 1 1 141 TYR CD1 . . . . . . . . . . 1489 . 16632 3
48 1 1 . . 7.07819252383 47 . 2 . 1 1 68 TYR QD . . . . . . . . . . 707 . 16632 3
48 2 1 . . 133.57054106000 47 . 2 . 1 1 68 TYR CD1 . . . . . . . . . . 709 . 16632 3
49 1 1 . . 7.63752444644 48 . 2 . 1 1 96 TRP HZ3 . . . . . . . . . . 2152 . 16632 3
49 2 1 . . 120.59151250300 48 . 2 . 1 1 96 TRP CZ3 . . . . . . . . . . 2153 . 16632 3
50 1 1 . . 7.19929997992 49 . 2 . 1 1 189 HIS HD2 . . . . . . . . . . 2008 . 16632 3
50 2 1 . . 120.42829195600 49 . 2 . 1 1 189 HIS CD2 . . . . . . . . . . 2007 . 16632 3
51 1 1 . . 6.11034215023 50 . 2 . 1 1 100 PHE HZ . . . . . . . . . . 1069 . 16632 3
51 2 1 . . 130.02181846300 50 . 2 . 1 1 100 PHE CZ . . . . . . . . . . 1068 . 16632 3
52 1 1 . . 7.10811436065 51 . 2 . 1 1 40 TRP HZ3 . . . . . . . . . . 2154 . 16632 3
52 2 1 . . 121.79992734800 51 . 2 . 1 1 40 TRP CZ3 . . . . . . . . . . 2155 . 16632 3
53 1 1 . . 6.15397319044 52 . 2 . 1 1 106 TYR QE . . . . . . . . . . 2158 . 16632 3
53 2 1 . . 118.33920153000 52 . 2 . 1 1 106 TYR CE1 . . . . . . . . . . 2156 . 16632 3
54 1 1 . . 7.73534380984 53 . 2 . 1 1 125 PHE HZ . . . . . . . . . . 2160 . 16632 3
54 2 1 . . 131.11060140000 53 . 2 . 1 1 125 PHE CZ . . . . . . . . . . 2161 . 16632 3
55 1 2 . . 7.43691115461 54 . 2 . 1 1 125 PHE QE . . . . . . . . . . 2135 . 16632 3
55 2 1 . . 131.10256944900 54 . 2 . 1 1 125 PHE CE1 . . . . . . . . . . 2162 . 16632 3
56 1 1 . . 6.97942683694 55 . 2 . 1 1 124 PHE HZ . . . . . . . . . . 2164 . 16632 3
56 2 1 . . 129.98260933800 55 . 2 . 1 1 124 PHE CZ . . . . . . . . . . 2165 . 16632 3
57 1 1 . . 7.06878499852 56 . 2 . 1 1 58 HIS HD2 . . . . . . . . . . 2168 . 16632 3
57 2 1 . . 119.00833529700 56 . 2 . 1 1 58 HIS CD2 . . . . . . . . . . 2169 . 16632 3
58 1 1 . . 7.35889944343 57 . 2 . 1 1 40 TRP HE3 . . . . . . . . . . 2188 . 16632 3
58 2 1 . . 120.38704153000 57 . 2 . 1 1 40 TRP CE3 . . . . . . . . . . 2189 . 16632 3
59 1 2 . . 6.93729057326 58 . 2 . 1 1 75 PHE QE . . . . . . . . . . 2225 . 16632 3
59 2 1 . . 131.19682029300 58 . 2 . 1 1 75 PHE CE1 . . . . . . . . . . 2226 . 16632 3
60 1 1 . . 7.44812304833 59 . 2 . 1 1 124 PHE QE . . . . . . . . . . 2163 . 16632 3
60 2 1 . . 131.82273285600 59 . 2 . 1 1 124 PHE CE1 . . . . . . . . . . 2185 . 16632 3
61 1 1 . . 7.43247240887 60 . 2 . 1 1 15 PHE QE . . . . . . . . . . 2190 . 16632 3
61 2 1 . . 132.00581020100 60 . 2 . 1 1 15 PHE CE1 . . . . . . . . . . 2191 . 16632 3
62 1 1 . . 6.71942722765 61 . 2 . 1 1 70 PHE QD . . . . . . . . . . 727 . 16632 3
62 2 1 . . 132.08586091100 61 . 2 . 1 1 70 PHE CD1 . . . . . . . . . . 2182 . 16632 3
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