Probabilistic 3D Peak Lists and Their Corresponding Spin System Indexes

ADAPT-NMR provides probabilistic 3D peak lists for all the experiments collected in 2D:

HNCO, HN(CO)CA, HNCA, HNCB, CBCA(CO)NH, and HN(CA)CO

The example shown here represents a portion of the CBCA(CO)NH peak list from the RI-Brazzein protein.

The first column is the 3d_peak_id that are used to link the 3D peak with its projection in 2D orthogonal and tilted planes.

w1, w2, and w3 column represent the chemical shift value for ¹H, ¹³C, and ¹⁵N respectively.

The Probability column represents the probability that the peak is a real NMR peak vs. noise or artifact. ADAPT-NMR reports the peaks with at least 12% probability of being real; however, it does not take into account any peak with less than 25% probability in the assignment process unless no suitable peaks can be found in the 25%-100% range.

Spin_System_id represents the index of the most probable corresponding spin system. These are particularly useful for any post-processing. ADAPT-NMR Enhancer, a comprehensive visualization and edition tool for ADAPT-NMR will intensively use these attributes.

3d_peak_id w1 w2 w3 Probability Spin_System_id

83 7.826 32.039 116.080 0.942 36

77 9.324 29.130 116.029 0.942 34

53 8.868 36.809 127.984 0.939 23

89 8.372 58.423 118.945 0.936 38

64 8.111 28.686 120.113 0.935 28

51 8.136 32.232 119.999 0.934 22

69 9.072 52.226 118.013 0.932 30

152 6.581 40.419 111.959 0.931 60

82 7.826 59.383 116.080 0.929 36

76 9.324 58.246 116.029 0.928 34

88 8.290 31.927 113.326 0.927 37

92 8.282 46.880 119.168 0.925 39

52 8.868 55.247 127.984 0.925 23

...

...

...

45 7.517 54.445 117.131 0.127 0

13 8.241 39.014 116.787 0.127 7

107 9.235 63.710 121.841 0.125 0

405 8.999 44.623 135.457 0.125 0

276 8.364 56.007 121.040 0.123 0

196 7.786 25.747 120.810 0.123 0

188 8.005 49.327 125.614 0.123 0

79 8.559 55.035 126.076 0.122 0