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 3d0l_1_C DATA FIRST_RESID 2 DATA SEQUENCE LELDKWASLW 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.862 176.870 -0.014 0.000 1.165 2 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 2 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 3 E N 3.312 123.502 120.200 -0.018 0.000 2.349 3 E HA 0.634 4.986 4.350 0.003 0.000 0.262 3 E C -0.986 175.600 176.600 -0.024 0.000 1.088 3 E CA -0.579 55.808 56.400 -0.021 0.000 0.899 3 E CB 1.124 30.808 29.700 -0.026 0.000 1.044 3 E HN 0.479 nan 8.360 nan 0.000 0.420 4 L N 1.827 123.036 121.223 -0.024 0.000 2.357 4 L HA 0.282 4.624 4.340 0.003 0.000 0.273 4 L C 0.370 177.214 176.870 -0.043 0.000 1.080 4 L CA -0.917 53.910 54.840 -0.022 0.000 0.803 4 L CB 1.025 43.082 42.059 -0.003 0.000 1.174 4 L HN 0.764 nan 8.230 nan 0.000 0.443 5 D N 0.872 121.249 120.400 -0.037 0.000 2.378 5 D HA -0.081 4.561 4.640 0.003 0.000 0.238 5 D C 1.074 177.282 176.300 -0.154 0.000 1.180 5 D CA 0.133 54.088 54.000 -0.075 0.000 0.895 5 D CB 0.843 41.633 40.800 -0.018 0.000 1.192 5 D HN 0.462 nan 8.370 nan 0.000 0.438 6 K N 1.202 121.384 120.400 -0.363 0.000 2.211 6 K HA -0.134 4.188 4.320 0.003 0.000 0.204 6 K C 0.761 176.939 176.600 -0.705 0.000 1.047 6 K CA 1.297 57.166 56.287 -0.697 0.000 0.935 6 K CB -0.043 31.777 32.500 -1.134 0.000 0.728 6 K HN 0.647 nan 8.250 nan 0.000 0.452 7 W N -0.890 120.492 121.300 0.136 0.000 3.008 7 W HA 0.362 5.024 4.660 0.003 0.000 0.355 7 W C 1.667 178.391 176.519 0.342 0.000 1.095 7 W CA -0.293 57.177 57.345 0.209 0.000 1.738 7 W CB 0.317 29.941 29.460 0.272 0.000 1.091 7 W HN 0.007 nan 8.180 nan 0.000 0.574 8 A N 1.159 124.200 122.820 0.369 0.000 1.892 8 A HA -0.320 4.002 4.320 0.003 0.000 0.218 8 A C 2.170 179.978 177.584 0.373 0.000 1.188 8 A CA 2.660 54.899 52.037 0.336 0.000 0.631 8 A CB -1.169 17.916 19.000 0.140 0.000 0.822 8 A HN 0.272 nan 8.150 nan 0.000 0.447 9 S N 0.605 116.456 115.700 0.251 0.000 2.469 9 S HA -0.118 4.354 4.470 0.003 0.000 0.238 9 S C 1.726 176.436 174.600 0.184 0.000 0.998 9 S CA 1.295 59.607 58.200 0.187 0.000 0.957 9 S CB -0.828 62.444 63.200 0.120 0.000 0.764 9 S HN 0.742 nan 8.310 nan 0.000 0.514 10 L N -2.609 118.745 121.223 0.218 0.000 2.240 10 L HA 0.258 4.600 4.340 0.003 0.000 0.211 10 L C 1.355 178.159 176.870 -0.111 0.000 1.106 10 L CA 0.245 55.075 54.840 -0.016 0.000 0.793 10 L CB -1.364 40.595 42.059 -0.166 0.000 0.927 10 L HN 0.361 nan 8.230 nan 0.000 0.446 11 W N 0.000 121.338 121.300 0.063 0.000 2.388 11 W HA 0.000 4.660 4.660 0.000 0.000 0.303 11 W CA 0.000 57.370 57.345 0.041 0.000 1.226 11 W CB 0.000 29.484 29.460 0.041 0.000 1.126 11 W HN 0.000 nan 8.180 nan 0.000 0.535