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 1ycr_1_B DATA FIRST_RESID 17 DATA SEQUENCE ETFSDLWKLL PEN 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 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.633 176.600 0.055 0.000 1.382 17 E CA 0.000 56.421 56.400 0.035 0.000 0.976 17 E CB 0.000 29.719 29.700 0.032 0.000 0.812 18 T N -0.276 114.314 114.554 0.059 0.000 2.902 18 T HA 0.431 4.781 4.350 0.001 0.000 0.280 18 T C 0.612 175.388 174.700 0.127 0.000 0.992 18 T CA -0.784 61.373 62.100 0.095 0.000 1.015 18 T CB 0.757 69.676 68.868 0.084 0.000 1.044 18 T HN 0.420 nan 8.240 nan 0.000 0.520 19 F N 1.502 121.477 119.950 0.043 0.000 2.065 19 F HA -0.097 4.430 4.527 0.000 0.000 0.298 19 F C 2.758 178.624 175.800 0.110 0.000 1.112 19 F CA 2.292 60.330 58.000 0.064 0.000 1.212 19 F CB -0.962 38.047 39.000 0.015 0.000 0.975 19 F HN 0.621 nan 8.300 nan 0.000 0.476 20 S N 0.023 115.743 115.700 0.032 0.000 2.387 20 S HA -0.219 4.251 4.470 0.001 0.000 0.230 20 S C 1.654 176.225 174.600 -0.048 0.000 1.035 20 S CA 1.599 59.780 58.200 -0.033 0.000 1.014 20 S CB -0.516 62.730 63.200 0.078 0.000 0.836 20 S HN 0.494 nan 8.310 nan 0.000 0.466 21 D N 0.844 121.231 120.400 -0.023 0.000 2.097 21 D HA -0.038 4.602 4.640 0.001 0.000 0.197 21 D C 1.888 178.156 176.300 -0.054 0.000 0.984 21 D CA 0.686 54.673 54.000 -0.022 0.000 0.826 21 D CB -0.379 40.420 40.800 -0.001 0.000 0.973 21 D HN 0.246 nan 8.370 nan 0.000 0.460 22 L N 0.232 121.411 121.223 -0.073 0.000 2.046 22 L HA -0.114 4.227 4.340 0.001 0.000 0.208 22 L C 2.161 178.953 176.870 -0.131 0.000 1.077 22 L CA 1.119 55.911 54.840 -0.081 0.000 0.747 22 L CB -1.301 40.736 42.059 -0.037 0.000 0.896 22 L HN 0.333 nan 8.230 nan 0.000 0.432 23 W N 0.956 121.977 121.300 -0.466 0.000 2.425 23 W HA -0.178 4.482 4.660 0.000 0.000 0.277 23 W C 1.878 178.251 176.519 -0.243 0.000 1.231 23 W CA 0.980 58.046 57.345 -0.465 0.000 1.248 23 W CB 0.118 29.041 29.460 -0.894 0.000 1.117 23 W HN 0.210 nan 8.180 nan 0.000 0.568 24 K N 0.459 120.791 120.400 -0.112 0.000 2.486 24 K HA -0.031 4.289 4.320 0.001 0.000 0.194 24 K C 1.477 177.981 176.600 -0.160 0.000 1.033 24 K CA 0.428 56.648 56.287 -0.112 0.000 1.004 24 K CB -0.214 32.270 32.500 -0.027 0.000 0.798 24 K HN 0.172 nan 8.250 nan 0.000 0.495 25 L N 1.586 122.702 121.223 -0.178 0.000 2.645 25 L HA 0.156 4.497 4.340 0.001 0.000 0.234 25 L C 0.010 176.759 176.870 -0.201 0.000 1.165 25 L CA -0.130 54.619 54.840 -0.152 0.000 0.944 25 L CB -0.250 41.742 42.059 -0.111 0.000 1.149 25 L HN 0.073 nan 8.230 nan 0.000 0.446 26 L N 0.235 121.274 121.223 -0.307 0.000 2.357 26 L HA 0.384 4.724 4.340 0.001 0.000 0.273 26 L C -1.908 174.818 176.870 -0.240 0.000 1.080 26 L CA -2.079 52.558 54.840 -0.338 0.000 0.803 26 L CB 0.353 42.051 42.059 -0.602 0.000 1.174 26 L HN -0.141 nan 8.230 nan 0.000 0.443 27 P HA -0.027 nan 4.420 nan 0.000 0.258 27 P C 0.085 177.313 177.300 -0.121 0.000 1.187 27 P CA 0.069 63.094 63.100 -0.124 0.000 0.767 27 P CB 0.281 31.921 31.700 -0.101 0.000 0.770 28 E N 1.379 121.523 120.200 -0.094 0.000 2.502 28 E HA 0.022 4.372 4.350 0.001 0.000 0.194 28 E C 0.221 176.794 176.600 -0.045 0.000 1.062 28 E CA 0.075 56.432 56.400 -0.071 0.000 0.867 28 E CB -0.036 29.629 29.700 -0.058 0.000 0.888 28 E HN 0.324 nan 8.360 nan 0.000 0.510 29 N N 0.000 118.674 118.700 -0.044 0.000 0.000 29 N HA 0.000 4.740 4.740 0.001 0.000 0.000 29 N CA 0.000 53.032 53.050 -0.029 0.000 0.000 29 N CB 0.000 38.473 38.487 -0.024 0.000 0.000 29 N HN 0.000 nan 8.380 nan 0.000 0.000