Content for NMR-STAR saveframe, "spectral_peak_list_1"
save_spectral_peak_list_1
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_list_1
_Spectral_peak_list.Entry_ID 31080
_Spectral_peak_list.ID 1
_Spectral_peak_list.Name .
_Spectral_peak_list.Sample_ID 2
_Spectral_peak_list.Sample_label $sample_2
_Spectral_peak_list.Sample_condition_list_ID 2
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_2
_Spectral_peak_list.Chem_shift_reference_ID 1
_Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1
_Spectral_peak_list.Experiment_ID 16
_Spectral_peak_list.Experiment_name '2D CT [13C, 1H] HSQC'
_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 .
_Spectral_peak_list.Text_data_format text
_Spectral_peak_list.Text_data
;
REMARK File written by CcpNmrFormat converter.
DATA X_AXIS 13C 1 1024 144.208ppm 111.244ppm
DATA Y_AXIS 1H 1 918 11.052ppm 4.751ppm
VARS INDEX X_AXIS Y_AXIS DX DY X_PPM Y_PPM X_HZ Y_HZ XW YW XW_HZ YW_HZ X1 X3 Y1 Y3 HEIGHT DHEIGHT VOL PCHI2 TYPE ASS CLUSTID MEMCNT TROUBLE
FORMAT %5d %9.3f %9.3f %6.3f %6.3f %8.3f %8.3f %9.3f %9.3f %7.3f %7.3f %8.3f %8.3f %4d %4d %4d %4d %13e %13e %13e %.5f %d %s %4d %4d %4d
6 137.371 518.946 0.149 0.081 139.814 7.493 668.083 2140.133 1.518 1.664 7.384 6.862 127 147 508 528 2.376075e+07 8.219399e+04 1.420247e+09 0.00000 1 64.CE1;64.HE1 0 0 0
7 393.056 527.823 0.792 0.168 131.575 7.432 1911.570 2176.742 2.074 1.268 10.089 5.229 382 404 520 534 7.112687e+06 8.172225e+04 4.127843e+08 0.00000 1 139.CD*;139.HD* 0 0 0
9 910.477 529.424 0.098 0.045 114.902 7.421 4427.976 2183.344 1.551 1.253 7.545 5.166 900 920 521 537 4.239115e+07 8.369365e+04 1.953661e+09 0.00000 1 11.CZ2;11.HZ2 0 0 0
10 365.963 530.588 0.035 0.020 132.448 7.413 1779.811 2188.145 1.432 1.147 6.966 4.728 355 375 524 536 8.002002e+07 8.334252e+04 2.851067e+09 0.00000 1 151.CD*;151.HD* 0 0 0
11 510.766 534.372 0.059 0.020 127.782 7.387 2484.036 2203.749 1.587 1.076 7.719 4.438 500 520 528 540 -6.072810e+07 8.304869e+04 -2.323814e+09 0.00000 1 34.CD1;34.HD1 0 0 0
12 739.731 534.372 0.123 0.066 120.404 7.387 3597.576 2203.749 1.660 1.314 8.075 5.420 727 751 526 542 3.271133e+07 8.310294e+04 1.773987e+09 0.00000 1 11.CE3;11.HE3 0 0 0
13 563.740 542.958 0.305 0.096 126.075 7.328 2741.669 2239.158 1.891 1.532 9.196 6.316 550 576 534 550 -1.671166e+07 8.176768e+04 -1.089418e+09 0.00000 1 73.CD1;73.HD1 0 0 0
20 885.681 553.291 0.061 0.044 115.701 7.257 4307.385 2281.769 1.446 1.445 7.034 5.957 875 895 545 561 5.075691e+07 8.268928e+04 2.404760e+09 0.00000 1 34.CZ2;34.HZ2 0 0 0
22 412.296 559.839 0.122 0.034 130.955 7.212 2005.145 2308.776 1.719 1.285 8.358 5.299 400 424 551 567 3.560894e+07 8.197987e+04 1.798122e+09 0.00000 1 151.CE*;151.HE* 0 0 0
25 320.747 565.224 0.222 0.103 133.905 7.175 1559.910 2330.981 1.665 1.439 8.099 5.936 308 332 557 573 1.768706e+07 8.221869e+04 1.010566e+09 0.00000 1 125.CD*;125.HD* 0 0 0
31 432.282 577.594 0.213 0.215 130.311 7.090 2102.342 2381.994 1.652 1.780 8.036 7.339 421 443 567 587 -1.890729e+07 8.252407e+04 -1.282098e+09 0.00000 1 157.CD2;157.HD2 0 0 0
36 863.027 587.198 0.338 0.113 116.431 7.024 4197.209 2421.605 1.895 1.429 9.217 5.891 850 876 579 595 -1.385720e+07 8.181627e+04 -9.190116e+08 0.00000 1 59.CD2;59.HD2 0 0 0
37 379.432 587.926 0.088 0.029 132.014 7.019 1845.313 2424.605 1.483 1.291 7.212 5.324 369 389 579 595 4.064394e+07 8.252198e+04 1.857706e+09 0.00000 1 103.CD*;103.HD* 0 0 0
38 728.279 589.527 0.020 0.008 120.773 7.008 3541.884 2431.207 1.494 1.015 7.265 4.186 718 738 583 595 -1.695631e+08 8.469764e+04 -5.645106e+09 0.00000 1 27.CD2;27.HD2 0 0 0
41 591.142 592.874 0.219 0.062 125.192 6.985 2874.937 2445.011 1.939 1.415 9.430 5.836 578 604 584 600 2.278799e+07 8.163859e+04 1.410298e+09 0.00000 1 ;11.HH2 0 0 0
42 510.207 598.550 0.115 0.050 127.800 6.946 2481.320 2468.417 1.718 1.183 8.356 4.880 498 522 592 604 -3.648226e+07 8.356825e+04 -1.697956e+09 0.00000 1 11.CD1;11.HD1 0 0 0
43 627.389 599.277 0.471 0.135 124.024 6.941 3051.220 2471.417 1.873 1.305 9.110 5.380 616 638 591 607 1.173387e+07 8.244431e+04 6.664857e+08 0.00000 1 ;34.HH2 0 0 0
44 380.052 599.859 0.482 0.208 131.994 6.937 1848.332 2473.818 1.874 1.546 9.112 6.377 369 391 591 607 9.521981e+06 8.161984e+04 6.284246e+08 0.00000 1 110.CD*;110.HD* 0 0 0
45 394.204 603.352 0.175 0.126 131.538 6.913 1917.155 2488.222 1.597 1.480 7.768 6.104 382 406 595 611 2.030428e+07 8.259605e+04 1.156803e+09 0.00000 1 25.CD*;25.HE* 0 0 0
48 392.528 610.046 0.699 0.302 131.592 6.867 1909.004 2515.829 2.040 2.061 9.919 8.501 380 404 598 622 9.841808e+06 8.194787e+04 1.222102e+09 0.00000 1 103.CE*;103.HE* 0 0 0
50 680.364 612.811 2.140 0.404 122.317 6.848 3308.852 2527.232 2.180 1.267 10.604 5.226 678 682 611 613 3.383604e+06 8.210862e+04 9.962684e+06 0.00000 1 ;34.HZ3 0 0 0
52 327.016 622.125 0.045 0.023 133.703 6.784 1590.398 2565.641 1.447 1.374 7.037 5.667 317 337 614 630 6.029296e+07 8.190170e+04 2.815350e+09 0.00000 1 23.CD*;23.HD* 0 0 0
54 836.927 626.782 0.039 0.021 117.272 6.752 4070.279 2584.846 1.430 1.357 6.955 5.596 826 846 618 634 6.986027e+07 8.204487e+04 3.159874e+09 0.00000 1 24.CE*;24.HE* 0 0 0
55 403.017 648.320 0.134 0.131 131.254 6.604 1960.018 2673.669 1.487 1.739 7.234 7.173 393 413 638 658 2.148498e+07 8.190835e+04 1.280401e+09 0.00000 1 92.CD*;92.HD* 0 0 0
56 466.326 655.596 1.362 0.711 129.214 6.554 2267.909 2703.677 2.038 1.690 9.912 6.969 459 473 651 659 4.549964e+06 8.214690e+04 1.483718e+08 0.00000 1 134.CE*;134.HE* 0 0 0
57 871.437 666.365 0.226 0.151 116.160 6.480 4238.110 2748.088 1.562 1.477 7.598 6.092 861 881 658 674 -1.766115e+07 8.303506e+04 -8.875347e+08 0.00000 1 64.CD2;64.HD2 0 0 0
58 818.742 698.236 0.041 0.024 117.858 6.261 3981.836 2879.521 1.454 1.357 7.073 5.597 808 828 690 706 7.392026e+07 8.244357e+04 3.382450e+09 0.00000 1 23.CE*;23.HE* 0 0 0
59 839.286 717.009 0.064 0.034 117.196 6.132 4081.750 2956.941 1.459 1.508 7.096 6.218 829 849 709 725 4.827882e+07 8.204536e+04 2.353064e+09 0.00000 1 92.CE*;92.HE* 0 0 0
60 434.268 721.665 0.147 0.108 130.247 6.100 2112.001 2976.146 1.461 1.506 7.106 6.212 424 444 713 729 2.080530e+07 8.244534e+04 1.061833e+09 0.00000 1 134.CD*;134.HD* 0 0 0
61 324.437 614.728 2.000 2.000 133.786 6.835 1577.853 2535.135 9.717 11.146 47.258 45.967 323 325 613 615 1.375522e+07 0.000000e+00 1.239990e+08 0.00000 1 24.CD*;24.HD* 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 H-aromatic . 'not observed' 12.5 ppm . . . 4.76 . . 31080 1
2 . . C 13 C-aromatic . 'not observed' 33 ppm . . . 125 . . 31080 1
stop_
save_