Content for NMR-STAR saveframe, "spectral_peak_list_2"
save_spectral_peak_list_2
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_list_2
_Spectral_peak_list.Entry_ID 30869
_Spectral_peak_list.ID 2
_Spectral_peak_list.Name .
_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.Chem_shift_reference_ID 1
_Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1
_Spectral_peak_list.Experiment_ID 8
_Spectral_peak_list.Experiment_name '3D C(CO)NH'
_Spectral_peak_list.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 3
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID 1
_Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1
_Spectral_peak_list.Details
;
Used to assign side chain 13C;
Accessed via the Ponderosa Web client:
Automatic NOE assignments via CYANA. Structure calculation and refinement via simulated annealing carried out using X-PLOR NIH;
Lee W, Stark JL, Markley JL. (2014) PONDEROSA-C/S: Client-server based software package for automated protein 3D structure determination.
Journal of Biomolecular NMR 60(2-3):73-5.
;
_Spectral_peak_list.Text_data_format test
_Spectral_peak_list.Text_data
;
label dataset sw sf
H1 H N15
hc_co_nh_S.nv
3002.60205078 6595.77392578 1800.0
599.619018555 599.619018555 60.7659988403
H1.L H1.P H1.W H1.B H1.E H1.J H1.U H.L H.P H.W H.B H.E H.J H.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 flag8 flag9
0 {} 8.05155 0.03309 0.07231 ++ {0.0} {} {43.HA} 4.41119 0.11664 0.29029 ++ {0.0} {} {} 126.75409 0.67083 1.67696 ++ {0.0} {} 0.0 0.6251 0 {} 0 0 0
1 {} 8.05083 0.02821 0.10325 ++ {0.0} {} {43.HD2} 3.18732 0.11118 0.33470 ++ {0.0} {} {} 126.75479 0.65806 1.88290 ++ {0.0} {} 0.0 3.2439 0 {} 0 0 0
2 {} 7.97090 0.03148 0.06403 ++ {0.0} {} {} 3.18940 0.11142 0.10254 ++ {0.0} {} {} 126.85831 0.62487 0.57507 ++ {0.0} {} 0.0 0.0793 0 {} 0 0 0
3 {} 7.88863 0.04004 0.03904 ++ {0.0} {} {} 3.18242 0.12084 0.11691 ++ {0.0} {} {} 126.81682 0.62057 0.60035 ++ {0.0} {} 0.0 0.0829 0 {} 0 0 0
4 {} 7.64527 0.03551 0.02205 ++ {0.0} {} {} 3.18266 0.11684 0.05378 ++ {0.0} {} {} 126.78647 0.62307 0.28681 ++ {0.0} {} 0.0 0.0556 0 {} 0 0 0
5 {} 7.90411 0.02999 0.01910 ++ {0.0} {} {} 2.28723 0.15389 0.07312 ++ {0.0} {} {} 126.61877 0.93263 0.44426 ++ {0.0} {} 0.0 0.0562 0 {} 0 0 0
6 {} 8.05124 0.03275 0.08346 ++ {0.0} {} {43.HG2} 1.65289 0.14126 0.44396 ++ {0.0} {} {} 126.74907 0.66475 1.74921 ++ {0.0} {} 0.0 1.3880 0 {} 0 0 0
7 {} 8.67795 0.03543 0.02501 ++ {0.0} {} {} 2.36994 0.14704 0.09395 ++ {0.0} {} {} 123.88686 0.86954 0.55557 ++ {0.0} {} 0.0 0.0629 0 {} 0 0 0
8 {} 8.42607 0.04714 0.10550 ++ {0.0} {} {3.HA} 4.39753 0.11459 0.24595 ++ {0.0} {} {} 122.88969 0.78057 1.54231 ++ {0.0} {} 0.0 0.3773 0 {} 0 0 0
9 {} 8.32215 0.02181 0.03179 ++ {0.0} {} {} 4.35412 0.15786 0.07506 ++ {0.0} {} {} 123.09624 0.65534 0.31160 ++ {0.0} {} 0.0 0.0562 0 {} 0 0 0
10 {} 8.16482 0.03043 0.01573 ++ {0.0} {} {} 3.00755 0.17279 0.06430 ++ {0.0} {} {} 122.87924 0.79960 0.29756 ++ {0.0} {} 0.0 0.0526 0 {} 0 0 0
11 {} 8.42644 0.04780 0.19949 ++ {0.0} {} {3.HG2} 2.37115 0.15585 0.32433 ++ {0.0} {} {} 122.89439 0.78953 1.72640 ++ {0.0} {} 0.0 1.3536 0 {} 0 0 0
12 {} 8.32690 0.05786 0.08266 ++ {0.0} {} {} 2.36130 0.13874 0.24855 ++ {0.0} {} {} 123.02785 0.74386 1.48030 ++ {0.0} {} 0.0 0.1908 0 {} 0 0 0
13 {} 8.22125 0.02398 0.01849 ++ {0.0} {} {} 2.37532 0.14443 0.04861 ++ {0.0} {} {} 122.99371 0.86339 0.29058 ++ {0.0} {} 0.0 0.0515 0 {} 0 0 0
14 {} 8.06760 0.03469 0.07029 ++ {0.0} {} {8.HA} 3.98328 0.12485 0.31846 ++ {0.0} {} {} 122.24353 0.57640 1.28975 ++ {0.0} {} 0.0 0.6194 0 {} 0 0 0
15 {} 8.06822 0.03429 0.09017 ++ {0.0} {} {8.HG2} 2.37146 0.17219 0.34023 ++ {0.0} {} {} 122.24156 0.57478 1.56361 ++ {0.0} {} 0.0 1.6863 0 {} 0 0 0
16 {} 7.99699 0.02895 0.04088 ++ {0.0} {} {} 2.36684 0.14532 0.06733 ++ {0.0} {} {} 122.36185 0.78148 0.36206 ++ {0.0} {} 0.0 0.0557 0 {} 0 0 0
17 {} 8.79664 0.03151 0.06121 ++ {0.0} {} {25.HA} 4.09919 0.15445 0.30123 ++ {0.0} {} {} 121.94660 0.74414 1.58553 ++ {0.0} {} 0.0 0.4433 0 {} 0 0 0
18 {} 8.79828 0.03285 0.08316 ++ {0.0} {} {25.HD2} 3.30597 0.18710 0.33163 ++ {0.0} {} {} 121.94670 0.74031 1.70829 ++ {0.0} {} 0.0 1.2273 0 {} 0 0 0
19 {} 8.79764 0.03380 0.06988 ++ {0.0} {} {25.HB2} 1.93478 0.09727 0.36525 ++ {0.0} {} {} 121.94466 0.73029 1.62764 ++ {0.0} {} 0.0 0.6113 0 {} 0 0 0
20 {} 8.53883 0.03368 0.06758 ++ {0.0} {} {33.HA} 4.57159 0.11298 0.25604 ++ {0.0} {} {} 121.64205 0.68094 1.58671 ++ {0.0} {} 0.0 0.4717 0 {} 0 0 0
21 {} 8.61070 0.03378 0.09041 ++ {0.0} {} {} 3.54267 0.11819 0.31387 ++ {0.0} {} {} 121.32681 0.58527 1.45871 ++ {0.0} {} 0.0 0.7728 0 {} 0 0 0
22 {} 8.53700 0.03495 0.08532 ++ {0.0} {} {} 3.47210 0.13129 0.32801 ++ {0.0} {} {} 121.63385 0.69637 1.65021 ++ {0.0} {} 0.0 0.6079 0 {} 0 0 0
23 {} 8.53689 0.03296 0.07645 ++ {0.0} {} {33.HB2} 3.21126 0.14277 0.28359 ++ {0.0} {} {} 121.64854 0.67857 1.66413 ++ {0.0} {} 0.0 0.6271 0 {} 0 0 0
24 {} 8.61079 0.03348 0.08382 ++ {0.0} {} {29.HB2} 3.11157 0.11526 0.29442 ++ {0.0} {} {} 121.33504 0.59194 1.49278 ++ {0.0} {} 0.0 0.7331 0 {} 0 0 0
25 {} 8.41552 0.04921 0.02766 ++ {0.0} {} {} 1.69463 0.20756 0.11295 ++ {0.0} {} {} 121.63142 0.72262 0.39416 ++ {0.0} {} 0.0 0.0589 0 {} 0 0 0
26 {} 8.60200 0.06149 0.09467 ++ {0.0} {} {} 4.48133 0.10898 0.18097 ++ {0.0} {} {} 121.09241 0.82496 1.43288 ++ {0.0} {} 0.0 0.2522 0 {} 0 0 0
27 {} 8.37222 0.08849 0.08053 ++ {0.0} {} {2.HA} 4.25183 0.16626 0.14499 ++ {0.0} {} {} 121.14428 1.11227 0.96341 ++ {0.0} {} 0.0 0.0759 0 {} 0 0 0
28 {} 7.86575 0.03132 0.08027 ++ {0.0} {} {31.HA} 4.18155 0.15788 0.32161 ++ {0.0} {} {} 121.14696 0.72490 1.69876 ++ {0.0} {} 0.0 0.9920 0 {} 0 0 0
29 {} 8.31127 0.03271 0.05516 ++ {0.0} {} {11.HA} 3.96239 0.11087 0.17888 ++ {0.0} {} {} 121.26289 0.60362 0.97392 ++ {0.0} {} 0.0 0.2216 0 {} 0 0 0
30 {} 8.31297 0.03538 0.09929 ++ {0.0} {} {11.HD2} 3.20706 0.13290 0.34035 ++ {0.0} {} {} 121.25031 0.64049 1.85603 ++ {0.0} {} 0.0 0.9516 0 {} 0 0 0
31 {} 8.60161 0.05745 0.17324 ++ {0.0} {} {} 2.61117 0.13034 0.32004 ++ {0.0} {} {} 121.10036 0.81563 1.64693 ++ {0.0} {} 0.0 0.6775 0 {} 0 0 0
32 {} 7.86656 0.03023 0.07928 ++ {0.0} {} {31.HG2} 2.56905 0.31143 0.44490 ++ {0.0} {} {} 121.14130 0.74754 1.76114 ++ {0.0} {} 0.0 1.3851 0 {} 0 0 0
33 {} 7.70485 0.03524 0.01436 ++ {0.0} {} {} 2.48284 0.09305 0.06170 ++ {0.0} {} {} 121.07131 1.15555 0.35745 ++ {0.0} {} 0.0 0.0503 0 {} 0 0 0
34 {} 8.36557 0.07645 0.13855 ++ {0.0} {} {2.HB3} 2.30622 0.15399 0.27160 ++ {0.0} {} {} 120.93449 1.04443 1.78178 ++ {0.0} {} 0.0 0.1973 0 {} 0 0 0
35 {} 8.31220 0.03469 0.07543 ++ {0.0} {} {11.HB2} 1.87897 0.14161 0.20230 ++ {0.0} {} {} 121.25111 0.62942 1.63896 ++ {0.0} {} 0.0 0.6389 0 {} 0 0 0
36 {} 8.31253 0.03513 0.05810 ++ {0.0} {} {11.HG2} 1.61875 0.05883 0.24098 ++ {0.0} {} {} 121.24165 0.65420 1.20438 ++ {0.0} {} 0.0 0.2357 0 {} 0 0 0
37 {} 8.10870 0.03440 0.10227 ++ {0.0} {} {28.HA} 4.09379 0.18056 0.25795 ++ {0.0} {} {} 120.62955 0.84395 1.72399 ++ {0.0} {} 0.0 1.0966 0 {} 0 0 0
38 {} 8.16233 0.05786 0.08266 ++ {0.0} {} {} 3.97883 0.12850 0.33725 ++ {0.0} {} {} 120.62215 0.85118 1.65200 ++ {0.0} {} 0.0 0.5014 0 {} 0 0 0
39 {} 8.10965 0.03409 0.08285 ++ {0.0} {} {28.HG2} 2.48682 0.11241 0.35330 ++ {0.0} {} {} 120.61123 0.90276 1.90525 ++ {0.0} {} 0.0 1.3984 0 {} 0 0 0
40 {} 8.52198 0.03727 0.07951 ++ {0.0} {} {20.HA} 4.78945 0.15001 0.30236 ++ {0.0} {} {} 120.20925 0.74895 1.59942 ++ {0.0} {} 0.0 0.4434 0 {} 0 0 0
41 {} 8.27643 0.03356 0.06801 ++ {0.0} {} {34.HA} 4.04385 0.11210 0.26971 ++ {0.0} {} {} 119.96732 0.60272 1.57251 ++ {0.0} {} 0.0 0.5799 0 {} 0 0 0
42 {} 7.96565 0.03573 0.25576 ++ {0.0} {} {} 3.93977 0.18276 0.33451 ++ {0.0} {} {} 120.15479 0.82356 1.76947 ++ {0.0} {} 0.0 5.6708 0 {} 0 0 0
43 {} 7.55679 0.04518 0.04377 ++ {0.0} {} {} 3.93391 0.15267 0.14756 ++ {0.0} {} {} 120.16142 0.83110 0.80330 ++ {0.0} {} 0.0 0.0829 0 {} 0 0 0
44 {} 8.27783 0.03383 0.20495 ++ {0.0} {} {34.HG2} 2.43275 0.16954 0.36974 ++ {0.0} {} {} 119.96609 0.60368 1.70238 ++ {0.0} {} 0.0 1.4025 0 {} 0 0 0
45 {} 8.52312 0.04198 0.09931 ++ {0.0} {} {20.HG2} 2.25459 0.10473 0.37315 ++ {0.0} {} {} 120.20560 0.86947 1.89167 ++ {0.0} {} 0.0 0.5849 0 {} 0 0 0
46 {} 8.41199 0.02941 0.07081 ++ {0.0} {} {30.HA} 3.83286 0.15869 0.32160 ++ {0.0} {} {} 119.69997 0.83354 1.69620 ++ {0.0} {} 0.0 0.9292 0 {} 0 0 0
47 {} 8.15041 0.03326 0.07865 ++ {0.0} {} {26.HA} 3.75477 0.15803 0.32025 ++ {0.0} {} {} 119.75092 0.73224 1.69197 ++ {0.0} {} 0.0 0.9077 0 {} 0 0 0
48 {} 8.00397 0.03371 0.08860 ++ {0.0} {} {14.HD2} 3.17371 0.13379 0.33575 ++ {0.0} {} {} 119.56964 0.65689 1.71956 ++ {0.0} {} 0.0 1.2768 0 {} 0 0 0
49 {} 8.41235 0.02883 0.07254 ++ {0.0} {} {30.HG2} 2.51328 0.11746 0.36916 ++ {0.0} {} {} 119.69162 0.84011 1.73341 ++ {0.0} {} 0.0 1.1090 0 {} 0 0 0
50 {} 8.15082 0.03394 0.17284 ++ {0.0} {} {26.HG2} 2.36933 0.15354 0.33373 ++ {0.0} {} {} 119.75604 0.73599 1.80575 ++ {0.0} {} 0.0 2.4702 0 {} 0 0 0
51 {} 8.03032 0.03578 0.18655 ++ {0.0} {} {6.HG2} 2.34875 0.11787 0.32442 ++ {0.0} {} {} 119.62172 0.84948 1.91619 ++ {0.0} {} 0.0 2.3497 0 {} 0 0 0
52 {} 8.00429 0.03328 0.07215 ++ {0.0} {} {14.HB2} 1.85456 0.19851 0.28359 ++ {0.0} {} {} 119.56567 0.64245 1.53549 ++ {0.0} {} 0.0 0.6801 0 {} 0 0 0
53 {} 8.13042 0.03175 0.05653 ++ {0.0} {} {37.HA} 4.68439 0.15421 0.30822 ++ {0.0} {} {} 119.20950 0.83174 1.52621 ++ {0.0} {} 0.0 0.3364 0 {} 0 0 0
54 {} 7.48721 0.03571 0.07738 ++ {0.0} {} {24.HA} 4.13807 0.11160 0.30636 ++ {0.0} {} {} 119.15652 0.71780 1.67643 ++ {0.0} {} 0.0 0.8263 0 {} 0 0 0
55 {} 8.10640 0.03421 0.06894 ++ {0.0} {} {38.HA} 3.86897 0.12116 0.27841 ++ {0.0} {} {} 119.01077 0.59336 1.29785 ++ {0.0} {} 0.0 0.3987 0 {} 0 0 0
56 {} 7.89906 0.03120 0.06720 ++ {0.0} {} {13.HA} 3.74752 0.15760 0.32096 ++ {0.0} {} {} 119.29764 0.72233 1.70339 ++ {0.0} {} 0.0 0.9232 0 {} 0 0 0
57 {} 8.12625 0.04043 0.11960 ++ {0.0} {} {38.HE2} 2.88902 0.16116 0.48804 ++ {0.0} {} {} 119.19999 0.83623 1.76273 ++ {0.0} {} 0.0 2.3722 0 {} 0 0 0
58 {} 7.65112 0.03521 0.00276 ++ {0.0} {} {} 2.28920 0.18546 0.00972 ++ {0.0} {} {} 119.08968 0.72011 0.03761 ++ {0.0} {} 0.0 0.0440 0 {} 0 0 0
59 {} 7.48677 0.03501 0.08855 ++ {0.0} {} {24.HG2} 2.30797 0.14409 0.32734 ++ {0.0} {} {} 119.15866 0.72250 1.73888 ++ {0.0} {} 0.0 2.1669 0 {} 0 0 0
60 {} 7.89896 0.03098 0.07496 ++ {0.0} {} {13.HG2} 2.13623 0.14834 0.28359 ++ {0.0} {} {} 119.29651 0.72286 1.70651 ++ {0.0} {} 0.0 1.0001 0 {} 0 0 0
61 {} 8.10604 0.03368 0.06764 ++ {0.0} {} {38.HD2} 1.85389 0.06674 0.31991 ++ {0.0} {} {} 118.99548 0.57531 1.21203 ++ {0.0} {} 0.0 0.5202 0 {} 0 0 0
62 {} 7.89876 0.03435 0.10175 ++ {0.0} {} {13.HG3} 1.88953 0.11692 0.32148 ++ {0.0} {} {} 119.28957 0.76100 1.72662 ++ {0.0} {} 0.0 0.8084 0 {} 0 0 0
63 {} 8.10670 0.03432 0.07764 ++ {0.0} {} {38.HD3} 1.57738 0.13666 0.19523 ++ {0.0} {} {} 119.00025 0.57710 1.45382 ++ {0.0} {} 0.0 0.8776 0 {} 0 0 0
64 {} 8.52787 0.03757 0.08791 ++ {0.0} {} {5.HA} 4.41169 0.11618 0.26039 ++ {0.0} {} {} 118.74706 0.84540 1.61718 ++ {0.0} {} 0.0 0.4488 0 {} 0 0 0
65 {} 8.37980 0.03295 0.06147 ++ {0.0} {} {12.HA} 4.18096 0.15675 0.27712 ++ {0.0} {} {} 118.76031 0.85288 1.47365 ++ {0.0} {} 0.0 0.2487 0 {} 0 0 0
66 {} 8.26140 0.03439 0.08343 ++ {0.0} {} {7.HA} 4.16816 0.13665 0.31206 ++ {0.0} {} {} 118.86745 1.01002 2.60167 ++ {0.0} {} 0.0 0.6503 0 {} 0 0 0
67 {} 8.01395 0.03934 0.13811 ++ {0.0} {} {40.HA} 4.21083 0.12485 0.33591 ++ {0.0} {} {} 118.84836 0.74296 1.77309 ++ {0.0} {} 0.0 0.9616 0 {} 0 0 0
68 {} 7.81976 0.03929 0.08166 ++ {0.0} {} {36.HA} 4.10555 0.13979 0.31678 ++ {0.0} {} {} 118.78938 0.85855 1.73121 ++ {0.0} {} 0.0 0.9056 0 {} 0 0 0
69 {} 8.52794 0.03352 0.07223 ++ {0.0} {} {5.HD2} 3.99055 0.15490 0.32603 ++ {0.0} {} {} 118.74086 0.84705 1.62572 ++ {0.0} {} 0.0 0.4701 0 {} 0 0 0
70 {} 8.37925 0.03369 0.07350 ++ {0.0} {} {12.HB2} 3.57731 0.16258 0.32335 ++ {0.0} {} {} 118.76405 0.82120 1.68478 ++ {0.0} {} 0.0 0.8452 0 {} 0 0 0
71 {} 7.86044 0.03347 0.08653 ++ {0.0} {} {27.HD2} 3.25034 0.16780 0.30975 ++ {0.0} {} {} 118.73521 0.81666 1.74074 ++ {0.0} {} 0.0 1.6082 0 {} 0 0 0
72 {} 8.37967 0.03364 0.07314 ++ {0.0} {} {12.HB3} 3.12969 0.13002 0.31201 ++ {0.0} {} {} 118.76884 0.83323 1.68930 ++ {0.0} {} 0.0 0.7747 0 {} 0 0 0
73 {} 8.52726 0.03569 0.06915 ++ {0.0} {} {5.HB2} 2.45332 0.15154 0.30497 ++ {0.0} {} {} 118.74581 0.84882 1.55984 ++ {0.0} {} 0.0 0.3162 0 {} 0 0 0
74 {} 7.82001 0.03471 0.08727 ++ {0.0} {} {36.HG2} 2.42956 0.06042 0.34243 ++ {0.0} {} {} 118.79274 0.85390 1.73310 ++ {0.0} {} 0.0 1.2471 0 {} 0 0 0
75 {} 8.52775 0.03451 0.09670 ++ {0.0} {} {5.HG2} 2.12026 0.22080 0.31542 ++ {0.0} {} {} 118.73489 0.83760 1.92263 ++ {0.0} {} 0.0 0.8471 0 {} 0 0 0
76 {} 7.86058 0.03574 0.07106 ++ {0.0} {} {27.HB2} 1.95630 0.26321 0.37601 ++ {0.0} {} {} 118.73761 0.82851 1.67853 ++ {0.0} {} 0.0 0.6966 0 {} 0 0 0
77 {} 7.86011 0.03289 0.05906 ++ {0.0} {} {27.HG2} 1.62855 0.18956 0.27080 ++ {0.0} {} {} 118.72922 0.80888 1.56686 ++ {0.0} {} 0.0 0.3625 0 {} 0 0 0
78 {} 7.97628 0.03529 0.08346 ++ {0.0} {} {39.HA} 4.11650 0.12391 0.31578 ++ {0.0} {} {} 118.29856 0.84703 1.73718 ++ {0.0} {} 0.0 1.0049 0 {} 0 0 0
79 {} 7.97685 0.03608 0.08798 ++ {0.0} {} {39.HG2} 2.34510 0.26550 0.37929 ++ {0.0} {} {} 118.29882 0.83250 1.76263 ++ {0.0} {} 0.0 1.6775 0 {} 0 0 0
80 {} 8.76333 0.04030 0.07380 ++ {0.0} {} {23.HA} 4.26979 0.18232 0.27711 ++ {0.0} {} {} 117.82429 0.81893 1.47414 ++ {0.0} {} 0.0 0.2954 0 {} 0 0 0
81 {} 8.76242 0.03976 0.06715 ++ {0.0} {} {23.HD2} 4.01364 0.10285 0.35281 ++ {0.0} {} {} 117.83228 0.82172 1.42875 ++ {0.0} {} 0.0 0.2404 0 {} 0 0 0
82 {} 8.76322 0.04058 0.07637 ++ {0.0} {} {23.HG2} 2.06632 0.06830 0.30381 ++ {0.0} {} {} 117.82661 0.82067 1.48006 ++ {0.0} {} 0.0 0.2859 0 {} 0 0 0
83 {} 8.27480 0.03421 0.06783 ++ {0.0} {} {18.HB} 1.92952 0.13479 0.30292 ++ {0.0} {} {} 117.90798 0.72049 1.59771 ++ {0.0} {} 0.0 0.4513 0 {} 0 0 0
84 {} 8.27465 0.03248 0.03182 ++ {0.0} {} {18.HG13} 1.56853 0.10666 0.10397 ++ {0.0} {} {} 117.92472 0.70480 0.68706 ++ {0.0} {} 0.0 0.0835 0 {} 0 0 0
85 {} 8.27537 0.02878 0.02914 ++ {0.0} {} {18.HG12} 1.28459 0.14453 0.14658 ++ {0.0} {} {} 117.89992 0.71809 0.72830 ++ {0.0} {} 0.0 0.0869 0 {} 0 0 0
86 {} 8.27409 0.03542 0.08281 ++ {0.0} {} {18.HG21} 0.90997 0.19154 0.31759 ++ {0.0} {} {} 117.90224 0.71949 1.67099 ++ {0.0} {} 0.0 0.8804 0 {} 0 0 0
87 {} 8.15068 0.03505 0.06198 ++ {0.0} {} {32.HA} 4.16116 0.12934 0.27440 ++ {0.0} {} {} 117.55688 0.59620 1.05705 ++ {0.0} {} 0.0 0.3081 0 {} 0 0 0
88 {} 8.10865 0.01721 0.06141 ++ {0.0} {} {35.HA} 4.07817 0.13348 0.28221 ++ {0.0} {} {} 117.47101 0.67509 1.44814 ++ {0.0} {} 0.0 0.3407 0 {} 0 0 0
89 {} 8.15020 0.03682 0.05260 ++ {0.0} {} {32.HD2} 3.27246 0.12268 0.33486 ++ {0.0} {} {} 117.56287 0.61105 1.66717 ++ {0.0} {} 0.0 1.1117 0 {} 0 0 0
90 {} 8.10785 0.03728 0.06763 ++ {0.0} {} {35.HD2} 3.24004 0.15510 0.32690 ++ {0.0} {} {} 117.45430 0.69990 1.71492 ++ {0.0} {} 0.0 1.6229 0 {} 0 0 0
91 {} 8.15163 0.03372 0.07964 ++ {0.0} {} {32.HB2} 2.10638 0.14741 0.33082 ++ {0.0} {} {} 117.56680 0.59891 1.40041 ++ {0.0} {} 0.0 0.5240 0 {} 0 0 0
92 {} 8.10725 0.03418 0.07952 ++ {0.0} {} {35.HB2} 1.97920 0.14025 0.44077 ++ {0.0} {} {} 117.45634 0.71317 1.69190 ++ {0.0} {} 0.0 0.6237 0 {} 0 0 0
93 {} 8.15067 0.03610 0.06164 ++ {0.0} {} {32.HG2} 1.62299 0.12937 0.27490 ++ {0.0} {} {} 117.54915 0.59963 1.08449 ++ {0.0} {} 0.0 0.3137 0 {} 0 0 0
94 {} 7.62979 0.03835 0.08454 ++ {0.0} {} {19.HA} 4.20760 0.12052 0.31192 ++ {0.0} {} {} 116.32837 0.64103 1.61342 ++ {0.0} {} 0.0 0.7627 0 {} 0 0 0
95 {} 7.97857 0.03219 0.05764 ++ {0.0} {} {15.HA} 4.04038 0.12197 0.27374 ++ {0.0} {} {} 116.41852 0.85832 1.57127 ++ {0.0} {} 0.0 0.3563 0 {} 0 0 0
96 {} 7.98034 0.03217 0.08335 ++ {0.0} {} {15.HD2} 3.21833 0.13187 0.32898 ++ {0.0} {} {} 116.40749 0.77141 1.72072 ++ {0.0} {} 0.0 1.5325 0 {} 0 0 0
97 {} 7.63101 0.03795 0.09881 ++ {0.0} {} {19.HG2} 2.44367 0.16573 0.23676 ++ {0.0} {} {} 116.33124 0.64617 1.72367 ++ {0.0} {} 0.0 2.0743 0 {} 0 0 0
98 {} 7.21947 0.03912 0.00269 ++ {0.0} {} {} 2.43563 0.14057 0.00511 ++ {0.0} {} {} 116.36678 0.77074 0.02801 ++ {0.0} {} 0.0 0.0436 0 {} 0 0 0
99 {} 7.98034 0.03219 0.06631 ++ {0.0} {} {15.HB2} 2.00778 0.13420 0.32325 ++ {0.0} {} {} 116.41017 0.77913 1.63695 ++ {0.0} {} 0.0 0.5933 0 {} 0 0 0
100 {} 7.97975 0.03213 0.06095 ++ {0.0} {} {15.HG2} 1.69652 0.14475 0.45493 ++ {0.0} {} {} 116.41486 0.79854 1.57214 ++ {0.0} {} 0.0 0.4112 0 {} 0 0 0
101 {} 8.30364 0.03663 0.08599 ++ {0.0} {} {21.HA} 4.41846 0.12580 0.31143 ++ {0.0} {} {} 116.18044 0.60047 1.56898 ++ {0.0} {} 0.0 0.7697 0 {} 0 0 0
102 {} 7.51963 0.03251 0.06674 ++ {0.0} {} {16.HA} 4.47268 0.11664 0.29915 ++ {0.0} {} {} 116.05277 0.72133 1.63893 ++ {0.0} {} 0.0 0.6063 0 {} 0 0 0
103 {} 7.51924 0.03257 0.06948 ++ {0.0} {} {16.HB3} 3.28664 0.05312 0.30335 ++ {0.0} {} {} 116.05601 0.71454 1.63650 ++ {0.0} {} 0.0 0.6130 0 {} 0 0 0
104 {} 7.51910 0.03248 0.07010 ++ {0.0} {} {16.HB2} 3.05263 0.16889 0.28359 ++ {0.0} {} {} 116.05132 0.72185 1.66180 ++ {0.0} {} 0.0 0.7245 0 {} 0 0 0
105 {} 7.37996 0.02882 0.00384 ++ {0.0} {} {} 2.43495 0.09281 0.01244 ++ {0.0} {} {} 116.04205 1.23189 0.07638 ++ {0.0} {} 0.0 0.0442 0 {} 0 0 0
106 {} 8.30326 0.03579 0.10071 ++ {0.0} {} {21.HG2} 2.38504 0.13869 0.32182 ++ {0.0} {} {} 116.17563 0.60449 1.80528 ++ {0.0} {} 0.0 2.4229 0 {} 0 0 0
107 {} 7.54474 0.03601 0.08337 ++ {0.0} {} {17.HA} 4.06610 0.11881 0.31733 ++ {0.0} {} {} 115.68666 0.62367 1.62869 ++ {0.0} {} 0.0 0.7995 0 {} 0 0 0
108 {} 7.54533 0.03586 0.08788 ++ {0.0} {} {17.HG2} 2.42022 0.10597 0.33304 ++ {0.0} {} {} 115.69638 0.61999 1.69750 ++ {0.0} {} 0.0 1.2831 0 {} 0 0 0
109 {} 7.40506 0.02633 0.03899 ++ {0.0} {} {} 4.41867 0.12891 0.21780 ++ {0.0} {} {} 112.16725 0.82152 1.46423 ++ {0.0} {} 0.0 0.1959 0 {} 0 0 0
110 {} 7.40535 0.02735 0.04269 ++ {0.0} {} {} 2.38273 0.14773 0.26031 ++ {0.0} {} {} 112.14719 0.78588 1.45185 ++ {0.0} {} 0.0 0.2144 0 {} 0 0 0
111 {} 6.64515 0.03005 0.03881 ++ {0.0} {} {} 4.41718 0.12685 0.17837 ++ {0.0} {} {} 111.99994 0.65516 0.92125 ++ {0.0} {} 0.0 0.1442 0 {} 0 0 0
112 {} 7.52872 0.03349 0.05760 ++ {0.0} {} {} 4.36311 0.26336 0.36872 ++ {0.0} {} {} 111.77127 1.06570 1.74279 ++ {0.0} {} 0.0 0.2766 0 {} 0 0 0
113 {} 7.65730 0.02973 0.03912 ++ {0.0} {} {} 4.16764 0.13523 0.18888 ++ {0.0} {} {} 112.00455 0.65715 0.91788 ++ {0.0} {} 0.0 0.1420 0 {} 0 0 0
114 {} 7.65627 0.02874 0.03147 ++ {0.0} {} {} 2.49670 0.26868 0.28653 ++ {0.0} {} {} 111.98794 0.76877 0.85059 ++ {0.0} {} 0.0 0.0958 0 {} 0 0 0
115 {} 7.53615 0.04308 0.09012 ++ {0.0} {} {} 2.36899 0.17912 0.33591 ++ {0.0} {} {} 111.59876 0.83086 1.82404 ++ {0.0} {} 0.0 0.5058 0 {} 0 0 0
116 {} 6.91468 0.02236 0.06727 ++ {0.0} {} {} 2.38583 0.20402 0.30971 ++ {0.0} {} {} 111.60415 0.85167 1.53386 ++ {0.0} {} 0.0 0.1857 0 {} 0 0 0
117 {} 6.64629 0.02952 0.04027 ++ {0.0} {} {} 2.38283 0.14922 0.24659 ++ {0.0} {} {} 111.99072 0.70249 1.13206 ++ {0.0} {} 0.0 0.1758 0 {} 0 0 0
118 {} 6.91963 0.03662 0.04951 ++ {0.0} {} {} 4.00353 0.22065 0.30250 ++ {0.0} {} {} 111.41763 0.85211 1.34844 ++ {0.0} {} 0.0 0.1635 0 {} 0 0 0
119 {} 6.82264 0.04395 0.07091 ++ {0.0} {} {} 2.40449 0.15769 0.33125 ++ {0.0} {} {} 111.39504 1.23304 2.12473 ++ {0.0} {} 0.0 0.3453 0 {} 0 0 0
120 {} 7.57921 0.03462 0.04946 ++ {0.0} {} {} 4.16014 0.19845 0.32115 ++ {0.0} {} {} 111.10190 0.72301 1.34460 ++ {0.0} {} 0.0 0.2195 0 {} 0 0 0
121 {} 6.88050 0.03426 0.04894 ++ {0.0} {} {} 4.19103 0.14016 0.24145 ++ {0.0} {} {} 111.06911 0.70417 1.14451 ++ {0.0} {} 0.0 0.1858 0 {} 0 0 0
122 {} 6.81347 0.03417 0.05937 ++ {0.0} {} {} 4.15162 0.18133 0.36877 ++ {0.0} {} {} 110.95668 0.93600 1.74050 ++ {0.0} {} 0.0 0.3546 0 {} 0 0 0
123 {} 6.60900 0.02933 0.04534 ++ {0.0} {} {} 4.18925 0.15101 0.25684 ++ {0.0} {} {} 110.90701 0.94358 1.43739 ++ {0.0} {} 0.0 0.1869 0 {} 0 0 0
124 {} 6.60891 0.02632 0.03941 ++ {0.0} {} {} 2.20527 0.16876 0.25086 ++ {0.0} {} {} 110.89874 0.91279 1.35838 ++ {0.0} {} 0.0 0.1623 0 {} 0 0 0
125 {} 8.49287 0.05065 0.03033 ++ {0.0} {} {} 4.30377 0.11254 0.04970 ++ {0.0} {} {} 110.41261 0.88930 0.39377 ++ {0.0} {} 0.0 0.0550 0 {} 0 0 0
126 {} 7.38493 0.02654 0.03956 ++ {0.0} {} {} 4.07049 0.12439 0.20436 ++ {0.0} {} {} 110.51478 0.84117 1.46930 ++ {0.0} {} 0.0 0.1963 0 {} 0 0 0
127 {} 6.69029 0.02777 0.04028 ++ {0.0} {} {} 4.06689 0.12141 0.17908 ++ {0.0} {} {} 110.41494 0.95877 1.39571 ++ {0.0} {} 0.0 0.1631 0 {} 0 0 0
128 {} 7.38327 0.02617 0.03172 ++ {0.0} {} {} 2.41920 0.10378 0.26794 ++ {0.0} {} {} 110.52448 0.79556 0.99009 ++ {0.0} {} 0.0 0.1134 0 {} 0 0 0
129 {} 6.68918 0.02814 0.02818 ++ {0.0} {} {} 2.42712 0.11014 0.24256 ++ {0.0} {} {} 110.41293 0.93762 0.93917 ++ {0.0} {} 0.0 0.0858 0 {} 0 0 0
130 {} 8.49543 0.04814 0.07598 ++ {0.0} {} {} 2.37278 0.15540 0.24927 ++ {0.0} {} {} 110.40405 0.82463 1.30916 ++ {0.0} {} 0.0 0.1805 0 {} 0 0 0
131 {} 7.45892 0.02832 0.03644 ++ {0.0} {} {} 3.75517 0.15816 0.20640 ++ {0.0} {} {} 110.08125 0.74953 0.96029 ++ {0.0} {} 0.0 0.1191 0 {} 0 0 0
132 {} 6.80343 0.02772 0.03176 ++ {0.0} {} {} 3.75223 0.15264 0.18043 ++ {0.0} {} {} 110.02658 0.80871 0.94960 ++ {0.0} {} 0.0 0.1037 0 {} 0 0 0
133 {} 7.45826 0.02826 0.03701 ++ {0.0} {} {} 2.36890 0.15379 0.19946 ++ {0.0} {} {} 110.12130 0.71843 0.91541 ++ {0.0} {} 0.0 0.1180 0 {} 0 0 0
134 {} 7.49567 0.02606 0.02936 ++ {0.0} {} {} 3.82824 0.14516 0.16786 ++ {0.0} {} {} 109.71439 0.70120 0.81084 ++ {0.0} {} 0.0 0.1015 0 {} 0 0 0
135 {} 6.76162 0.02950 0.03267 ++ {0.0} {} {} 3.83319 0.16375 0.18251 ++ {0.0} {} {} 109.60461 0.76970 0.86261 ++ {0.0} {} 0.0 0.0974 0 {} 0 0 0
136 {} 6.75989 0.02622 0.01882 ++ {0.0} {} {} 2.52557 0.11284 0.18734 ++ {0.0} {} {} 109.60324 0.81389 0.48765 ++ {0.0} {} 0.0 0.0611 0 {} 0 0 0
137 {} 6.48792 0.04106 0.05204 ++ {0.0} {} {} 3.74937 0.15531 0.22107 ++ {0.0} {} {} 109.23826 0.64662 0.88637 ++ {0.0} {} 0.0 0.1361 0 {} 0 0 0
138 {} 6.48809 0.03365 0.03089 ++ {0.0} {} {} 2.13054 0.17809 0.15631 ++ {0.0} {} {} 109.19096 0.70175 0.61591 ++ {0.0} {} 0.0 0.0763 0 {} 0 0 0
139 {} 6.48621 0.04410 0.03796 ++ {0.0} {} {} 1.89411 0.11441 0.09115 ++ {0.0} {} {} 109.23355 0.66996 0.53375 ++ {0.0} {} 0.0 0.0712 0 {} 0 0 0
140 {} 8.19680 0.03872 0.08199 ++ {0.0} {} {41.HA} 4.19134 0.13935 0.31567 ++ {0.0} {} {} 108.71527 0.65644 1.70680 ++ {0.0} {} 0.0 0.7537 0 {} 0 0 0
141 {} 8.19785 0.03870 0.09440 ++ {0.0} {} {41.HG2} 2.20656 0.16126 0.32707 ++ {0.0} {} {} 108.71603 0.64075 1.80118 ++ {0.0} {} 0.0 2.1268 0 {} 0 0 0
142 {} 8.03599 0.02009 0.04101 ++ {0.0} {} {} 2.21258 0.15788 0.14425 ++ {0.0} {} {} 108.74487 0.69329 0.63342 ++ {0.0} {} 0.0 0.0788 0 {} 0 0 0
;
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 HN 3 . 3002.602 Hz . . . 4.782 . . 30869 2
2 . . C 13 C-aliphatic . . 9649.478 Hz . . . 46.068 . . 30869 2
3 . . N 15 N 1 . 18000 Hz . . . 120.150 . . 30869 2
stop_
save_