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 3dx6_1_C DATA FIRST_RESID 1 DATA SEQUENCE EENLLDFVRF 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.597 176.600 -0.005 0.000 1.382 1 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 1 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 2 E N 1.163 121.359 120.200 -0.007 0.000 2.374 2 E HA 0.120 4.470 4.350 0.001 0.000 0.260 2 E C -0.184 176.411 176.600 -0.008 0.000 1.101 2 E CA -0.561 55.834 56.400 -0.008 0.000 0.907 2 E CB 0.694 30.386 29.700 -0.013 0.000 1.014 2 E HN 0.222 nan 8.360 nan 0.000 0.427 3 N N 2.093 120.789 118.700 -0.007 0.000 2.431 3 N HA -0.015 4.725 4.740 0.001 0.000 0.265 3 N C -0.102 175.398 175.510 -0.016 0.000 1.184 3 N CA -0.174 52.873 53.050 -0.006 0.000 0.943 3 N CB 0.409 38.896 38.487 0.000 0.000 1.080 3 N HN 0.266 nan 8.380 nan 0.000 0.477 4 L N 2.583 123.795 121.223 -0.018 0.000 2.688 4 L HA 0.384 4.724 4.340 0.001 0.000 0.234 4 L C 0.178 177.021 176.870 -0.044 0.000 1.192 4 L CA -0.499 54.320 54.840 -0.035 0.000 0.984 4 L CB -1.231 40.810 42.059 -0.030 0.000 1.232 4 L HN 0.324 nan 8.230 nan 0.000 0.465 5 L N 1.126 122.333 121.223 -0.027 0.000 2.530 5 L HA 0.158 4.499 4.340 0.001 0.000 0.273 5 L C 1.264 178.092 176.870 -0.069 0.000 1.141 5 L CA 0.687 55.517 54.840 -0.017 0.000 0.905 5 L CB 0.029 42.097 42.059 0.015 0.000 1.202 5 L HN 0.338 nan 8.230 nan 0.000 0.473 6 D N 3.863 124.167 120.400 -0.160 0.000 2.154 6 D HA -0.126 4.515 4.640 0.001 0.000 0.211 6 D C 1.071 177.169 176.300 -0.337 0.000 0.977 6 D CA 1.404 55.160 54.000 -0.406 0.000 0.869 6 D CB 0.056 40.317 40.800 -0.898 0.000 1.022 6 D HN 0.534 nan 8.370 nan 0.000 0.461 7 F N 1.004 120.963 119.950 0.015 0.000 2.740 7 F HA 0.189 4.717 4.527 0.001 0.000 0.294 7 F C 0.260 176.077 175.800 0.029 0.000 1.225 7 F CA -0.306 57.705 58.000 0.018 0.000 1.426 7 F CB 0.066 39.075 39.000 0.015 0.000 1.021 7 F HN -0.280 nan 8.300 nan 0.000 0.508 8 V N 1.440 121.433 119.914 0.131 0.000 2.389 8 V HA 0.344 4.465 4.120 0.001 0.000 0.264 8 V C 0.141 176.316 176.094 0.135 0.000 1.049 8 V CA -0.425 61.950 62.300 0.125 0.000 0.932 8 V CB 0.668 32.548 31.823 0.097 0.000 1.011 8 V HN 0.161 nan 8.190 nan 0.000 0.475 9 R N 3.309 123.903 120.500 0.157 0.000 2.711 9 R HA 0.629 4.970 4.340 0.001 0.000 0.284 9 R C -0.415 176.058 176.300 0.287 0.000 0.968 9 R CA -0.618 55.589 56.100 0.178 0.000 0.924 9 R CB 1.111 31.488 30.300 0.129 0.000 1.162 9 R HN 0.427 nan 8.270 nan 0.000 0.465 10 F N 0.000 119.962 119.950 0.020 0.000 2.286 10 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 10 F CA 0.000 58.009 58.000 0.015 0.000 1.383 10 F CB 0.000 39.007 39.000 0.011 0.000 1.145 10 F HN 0.000 nan 8.300 nan 0.000 0.574