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 1xn2_1_G DATA FIRST_RESID 3 DATA SEQUENCE WWSEVNXXAE F 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 3 W HA 0.000 nan 4.660 nan 0.000 0.303 3 W C 0.000 176.735 176.519 0.361 0.000 1.175 3 W CA 0.000 57.371 57.345 0.043 0.000 1.226 3 W CB 0.000 29.472 29.460 0.021 0.000 1.126 4 W N 2.221 122.937 121.300 -0.973 0.000 3.544 4 W HA 0.484 5.144 4.660 -0.000 0.000 0.295 4 W C -1.816 174.106 176.519 -0.994 0.000 1.154 4 W CA -0.384 56.483 57.345 -0.796 0.000 1.122 4 W CB -0.301 28.954 29.460 -0.341 0.000 1.338 4 W HN 0.423 nan 8.180 nan 0.000 0.569 5 S N 0.910 116.391 115.700 -0.365 0.000 2.704 5 S HA 0.830 5.300 4.470 -0.000 0.000 0.305 5 S C -1.195 173.366 174.600 -0.064 0.000 1.107 5 S CA -0.371 57.657 58.200 -0.287 0.000 0.993 5 S CB 2.079 65.155 63.200 -0.206 0.000 1.110 5 S HN 0.751 nan 8.310 nan 0.000 0.534 6 E N 0.817 120.985 120.200 -0.054 0.000 2.335 6 E HA 0.492 4.842 4.350 -0.000 0.000 0.280 6 E C -1.572 175.021 176.600 -0.011 0.000 0.918 6 E CA -0.873 55.522 56.400 -0.009 0.000 0.765 6 E CB 1.955 31.669 29.700 0.024 0.000 1.218 6 E HN 0.663 nan 8.360 nan 0.000 0.425 7 V N 1.518 121.429 119.914 -0.005 0.000 2.547 7 V HA 0.737 4.857 4.120 -0.000 0.000 0.299 7 V C -0.248 175.848 176.094 0.003 0.000 1.040 7 V CA -0.583 61.717 62.300 -0.001 0.000 0.913 7 V CB 1.554 33.377 31.823 0.001 0.000 0.992 7 V HN 0.640 nan 8.190 nan 0.000 0.449 12 E N 0.092 120.342 120.200 0.083 0.000 2.313 12 E HA 0.633 4.983 4.350 -0.000 0.000 0.272 12 E C -1.053 175.662 176.600 0.192 0.000 1.038 12 E CA -0.049 56.413 56.400 0.103 0.000 0.863 12 E CB 1.400 31.138 29.700 0.062 0.000 1.060 12 E HN 0.538 nan 8.360 nan 0.000 0.402 13 F N 0.000 119.951 119.950 0.002 0.000 0.000 13 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 13 F CA 0.000 58.001 58.000 0.002 0.000 0.000 13 F CB 0.000 39.001 39.000 0.001 0.000 0.000 13 F HN 0.000 nan 8.300 nan 0.000 0.000