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 1s9w_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLLMWITQC 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 0.000 174.586 174.600 -0.023 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 1 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 2 L N 3.598 124.809 121.223 -0.021 0.000 2.476 2 L HA 0.360 4.700 4.340 -0.000 0.000 0.264 2 L C 0.591 177.429 176.870 -0.054 0.000 1.224 2 L CA -0.511 54.309 54.840 -0.033 0.000 0.821 2 L CB 0.174 42.221 42.059 -0.020 0.000 1.101 2 L HN 0.619 nan 8.230 nan 0.000 0.488 3 L N 1.079 122.248 121.223 -0.090 0.000 2.483 3 L HA -0.038 4.302 4.340 -0.000 0.000 0.275 3 L C 1.301 178.102 176.870 -0.115 0.000 1.220 3 L CA 0.383 55.124 54.840 -0.165 0.000 0.833 3 L CB 0.471 42.381 42.059 -0.248 0.000 1.102 3 L HN 0.725 nan 8.230 nan 0.000 0.490 4 M N 2.006 121.531 119.600 -0.125 0.000 2.476 4 M HA -0.008 4.472 4.480 -0.000 0.000 0.262 4 M C -0.692 175.772 176.300 0.273 0.000 1.079 4 M CA 1.029 56.391 55.300 0.104 0.000 1.104 4 M CB 0.270 33.036 32.600 0.277 0.000 1.409 4 M HN 0.593 nan 8.290 nan 0.000 0.467 5 W N 0.094 121.394 121.300 -0.000 0.000 3.189 5 W HA 0.453 5.113 4.660 -0.000 0.000 0.314 5 W C -2.435 174.084 176.519 -0.000 0.000 1.204 5 W CA -1.834 55.511 57.345 -0.000 0.000 1.171 5 W CB -0.205 29.255 29.460 -0.000 0.000 1.394 5 W HN -0.031 nan 8.180 nan 0.000 0.568 6 I N 1.323 121.941 120.570 0.080 0.000 2.436 6 I HA 0.633 4.803 4.170 -0.000 0.000 0.289 6 I C 0.063 176.309 176.117 0.216 0.000 1.010 6 I CA -0.960 60.336 61.300 -0.007 0.000 1.098 6 I CB 1.786 39.776 38.000 -0.017 0.000 1.266 6 I HN 0.413 nan 8.210 nan 0.000 0.434 7 T N 4.430 119.117 114.554 0.221 0.000 2.926 7 T HA 0.095 4.445 4.350 -0.000 0.000 0.307 7 T C 0.222 174.996 174.700 0.123 0.000 1.059 7 T CA -0.072 62.170 62.100 0.237 0.000 1.122 7 T CB 0.517 69.516 68.868 0.219 0.000 0.972 7 T HN 0.594 nan 8.240 nan 0.000 0.545 8 Q N 0.937 120.797 119.800 0.100 0.000 2.364 8 Q HA 0.260 4.600 4.340 -0.000 0.000 0.267 8 Q C 0.848 176.876 176.000 0.047 0.000 0.999 8 Q CA -0.613 55.227 55.803 0.062 0.000 0.886 8 Q CB 0.324 29.091 28.738 0.048 0.000 1.243 8 Q HN 0.897 nan 8.270 nan 0.000 0.415 9 C N 0.000 119.321 119.300 0.034 0.000 2.653 9 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 9 C CA 0.000 59.034 59.018 0.026 0.000 1.963 9 C CB 0.000 27.751 27.740 0.019 0.000 2.134 9 C HN 0.000 nan 8.230 nan 0.000 0.568