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 3cvh_1_O DATA FIRST_RESID 1 DATA SEQUENCE SIINFEKL 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.584 174.600 -0.026 0.000 1.055 1 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 1 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 2 I N 5.384 125.944 120.570 -0.017 0.000 2.872 2 I HA 0.222 4.392 4.170 -0.000 0.000 0.291 2 I C 0.884 176.927 176.117 -0.123 0.000 1.216 2 I CA -0.100 61.177 61.300 -0.038 0.000 1.424 2 I CB 0.354 38.378 38.000 0.040 0.000 1.351 2 I HN 0.784 nan 8.210 nan 0.000 0.592 3 I N 6.870 127.286 120.570 -0.257 0.000 3.045 3 I HA -0.126 4.044 4.170 -0.000 0.000 0.288 3 I C 0.582 176.446 176.117 -0.422 0.000 1.238 3 I CA 0.197 61.269 61.300 -0.379 0.000 1.396 3 I CB 0.147 37.825 38.000 -0.536 0.000 1.355 3 I HN 0.625 nan 8.210 nan 0.000 0.601 4 N N 5.611 124.141 118.700 -0.283 0.000 2.408 4 N HA 0.183 4.923 4.740 -0.000 0.000 0.257 4 N C -1.071 174.309 175.510 -0.216 0.000 1.064 4 N CA -0.095 52.856 53.050 -0.166 0.000 0.952 4 N CB 0.490 38.932 38.487 -0.074 0.000 1.093 4 N HN 0.254 nan 8.380 nan 0.000 0.490 5 F N 1.238 121.188 119.950 -0.000 0.000 2.389 5 F HA 0.117 4.644 4.527 -0.000 0.000 0.337 5 F C 1.202 177.002 175.800 -0.000 0.000 1.112 5 F CA -0.419 57.581 58.000 -0.000 0.000 1.192 5 F CB 0.740 39.740 39.000 -0.000 0.000 1.185 5 F HN 0.393 nan 8.300 nan 0.000 0.552 6 E N 2.662 122.987 120.200 0.208 0.000 2.242 6 E HA 0.234 4.584 4.350 -0.000 0.000 0.275 6 E C -0.893 175.771 176.600 0.106 0.000 1.002 6 E CA -0.676 55.793 56.400 0.115 0.000 0.841 6 E CB 0.754 30.498 29.700 0.073 0.000 1.109 6 E HN 0.366 nan 8.360 nan 0.000 0.394 7 K N 3.022 123.461 120.400 0.066 0.000 2.489 7 K HA 0.050 4.370 4.320 -0.000 0.000 0.278 7 K C 0.119 176.740 176.600 0.036 0.000 1.000 7 K CA 0.120 56.433 56.287 0.044 0.000 1.012 7 K CB 0.329 32.847 32.500 0.030 0.000 0.903 7 K HN 0.498 nan 8.250 nan 0.000 0.485 8 L N 0.000 121.236 121.223 0.022 0.000 2.949 8 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 8 L CA 0.000 54.849 54.840 0.015 0.000 0.813 8 L CB 0.000 42.060 42.059 0.001 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502