REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2xl2_1_D DATA FIRST_RESID 5 DATA SEQUENCE DEEVDVTSVD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 5 D C 0.000 176.300 176.300 -0.000 0.000 2.045 5 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 6 E N 1.097 121.297 120.200 -0.000 0.000 2.263 6 E HA 0.388 4.738 4.350 -0.000 0.000 0.264 6 E C -0.760 175.840 176.600 -0.000 0.000 0.923 6 E CA -0.416 55.984 56.400 -0.000 0.000 0.802 6 E CB 2.089 31.789 29.700 -0.000 0.000 1.228 6 E HN -0.051 8.309 8.360 -0.000 0.000 0.417 7 E N 0.860 121.060 120.200 -0.000 0.000 2.534 7 E HA 0.025 4.375 4.350 -0.000 0.000 0.264 7 E C -1.132 175.468 176.600 -0.000 0.000 0.981 7 E CA 0.328 56.728 56.400 -0.000 0.000 0.948 7 E CB 0.777 30.477 29.700 -0.000 0.000 0.934 7 E HN 0.246 8.606 8.360 -0.000 0.000 0.459 8 V N 4.518 124.432 119.914 -0.000 0.000 2.569 8 V HA 0.313 4.433 4.120 -0.000 0.000 0.301 8 V C -1.530 174.564 176.094 -0.000 0.000 1.044 8 V CA -0.823 61.477 62.300 -0.000 0.000 0.874 8 V CB 1.926 33.749 31.823 -0.000 0.000 1.002 8 V HN 0.791 8.981 8.190 -0.000 0.000 0.424 9 D N 4.782 125.182 120.400 -0.000 0.000 2.317 9 D HA 0.270 4.910 4.640 -0.000 0.000 0.234 9 D C 0.721 177.021 176.300 -0.000 0.000 1.112 9 D CA 0.204 54.204 54.000 -0.000 0.000 0.840 9 D CB 2.068 42.868 40.800 -0.000 0.000 1.078 9 D HN 0.735 9.105 8.370 -0.000 0.000 0.486 10 V N 1.915 121.829 119.914 -0.000 0.000 3.621 10 V HA 0.114 4.234 4.120 -0.000 0.000 0.285 10 V C 1.328 177.422 176.094 -0.000 0.000 1.346 10 V CA 1.135 63.435 62.300 -0.000 0.000 1.104 10 V CB -0.042 31.781 31.823 -0.000 0.000 0.913 10 V HN 0.625 8.815 8.190 -0.000 0.000 0.432 11 T N -3.605 110.949 114.554 -0.000 0.000 2.969 11 T HA 0.248 4.598 4.350 -0.000 0.000 0.250 11 T C 0.969 175.669 174.700 -0.000 0.000 1.021 11 T CA 0.537 62.637 62.100 -0.000 0.000 1.003 11 T CB -0.126 68.743 68.868 -0.000 0.000 1.040 11 T HN 0.325 8.565 8.240 -0.000 0.000 0.492 12 S N 2.042 117.742 115.700 -0.000 0.000 2.510 12 S HA 0.448 4.918 4.470 -0.000 0.000 0.279 12 S C -0.201 174.399 174.600 -0.000 0.000 1.284 12 S CA -0.595 57.605 58.200 -0.000 0.000 1.059 12 S CB 1.237 64.437 63.200 -0.000 0.000 0.901 12 S HN 0.504 8.814 8.310 -0.000 0.000 0.491 13 V N 5.020 124.934 119.914 -0.000 0.000 2.304 13 V HA 0.453 4.573 4.120 -0.000 0.000 0.278 13 V C -0.548 175.546 176.094 -0.000 0.000 1.018 13 V CA -0.816 61.484 62.300 -0.000 0.000 0.814 13 V CB 0.649 32.472 31.823 -0.000 0.000 1.021 13 V HN 0.878 9.068 8.190 -0.000 0.000 0.440 14 D N 0.000 120.400 120.400 -0.000 0.000 6.856 14 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 14 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 14 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 14 D HN 0.000 8.370 8.370 -0.000 0.000 0.683