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 1t1w_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLFNTIAVL 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 0.000 174.634 174.600 0.057 0.000 1.055 1 S CA 0.000 58.222 58.200 0.037 0.000 1.107 1 S CB 0.000 63.222 63.200 0.037 0.000 0.593 2 L N 4.377 125.638 121.223 0.063 0.000 2.482 2 L HA 0.377 4.717 4.340 0.000 0.000 0.273 2 L C 0.790 177.763 176.870 0.171 0.000 1.228 2 L CA -0.178 54.719 54.840 0.095 0.000 0.827 2 L CB 0.280 42.379 42.059 0.066 0.000 1.099 2 L HN 0.723 nan 8.230 nan 0.000 0.494 3 F N 1.058 121.008 119.950 -0.000 0.000 2.450 3 F HA 0.015 4.542 4.527 -0.000 0.000 0.339 3 F C 1.487 177.287 175.800 -0.000 0.000 1.146 3 F CA -0.455 57.545 58.000 -0.000 0.000 1.267 3 F CB 0.677 39.677 39.000 -0.000 0.000 1.178 3 F HN 0.559 nan 8.300 nan 0.000 0.585 4 N N 1.396 119.916 118.700 -0.300 0.000 2.220 4 N HA -0.035 4.705 4.740 0.000 0.000 0.182 4 N C -0.211 174.957 175.510 -0.570 0.000 1.023 4 N CA 0.907 53.731 53.050 -0.375 0.000 0.856 4 N CB 0.176 38.533 38.487 -0.217 0.000 0.997 4 N HN 0.511 nan 8.380 nan 0.000 0.429 5 T N 0.983 114.884 114.554 -1.088 0.000 2.794 5 T HA 0.490 4.840 4.350 0.000 0.000 0.280 5 T C -0.131 174.240 174.700 -0.548 0.000 0.987 5 T CA -0.435 61.268 62.100 -0.661 0.000 0.993 5 T CB 2.108 70.694 68.868 -0.469 0.000 0.939 5 T HN 0.073 nan 8.240 nan 0.000 0.449 6 I N 2.882 123.314 120.570 -0.230 0.000 2.495 6 I HA 0.594 4.764 4.170 0.000 0.000 0.277 6 I C 0.218 176.313 176.117 -0.036 0.000 1.045 6 I CA -0.818 60.435 61.300 -0.078 0.000 1.135 6 I CB 0.238 38.214 38.000 -0.041 0.000 1.241 6 I HN 0.759 nan 8.210 nan 0.000 0.469 7 A N 5.811 128.628 122.820 -0.005 0.000 2.483 7 A HA 0.351 4.671 4.320 0.000 0.000 0.238 7 A C -0.194 177.394 177.584 0.007 0.000 1.070 7 A CA 0.012 52.050 52.037 0.003 0.000 0.770 7 A CB 0.720 19.733 19.000 0.022 0.000 1.008 7 A HN 0.572 nan 8.150 nan 0.000 0.497 8 V N 3.199 123.114 119.914 0.002 0.000 2.785 8 V HA 0.312 4.432 4.120 0.000 0.000 0.300 8 V C 0.673 176.772 176.094 0.008 0.000 1.062 8 V CA -0.511 61.791 62.300 0.003 0.000 1.029 8 V CB 1.133 32.955 31.823 -0.001 0.000 1.024 8 V HN 0.778 nan 8.190 nan 0.000 0.477 9 L N 0.000 121.228 121.223 0.008 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.845 54.840 0.009 0.000 0.813 9 L CB 0.000 42.064 42.059 0.008 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502