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 2z5t_1_P DATA FIRST_RESID 17 DATA SEQUENCE ETFSDLWKLL P 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 56.422 56.400 0.036 0.000 0.976 17 E CB 0.000 29.716 29.700 0.028 0.000 0.812 18 T N 0.881 115.468 114.554 0.055 0.000 2.889 18 T HA 0.213 4.563 4.350 0.001 0.000 0.291 18 T C 0.482 175.250 174.700 0.114 0.000 0.995 18 T CA -0.068 62.084 62.100 0.086 0.000 1.092 18 T CB 0.626 69.535 68.868 0.068 0.000 0.954 18 T HN 0.246 nan 8.240 nan 0.000 0.506 19 F N 3.059 123.035 119.950 0.043 0.000 2.126 19 F HA -0.125 4.402 4.527 0.001 0.000 0.299 19 F C 2.578 178.444 175.800 0.110 0.000 1.096 19 F CA 2.073 60.113 58.000 0.067 0.000 1.255 19 F CB -0.382 38.634 39.000 0.027 0.000 0.997 19 F HN 0.580 nan 8.300 nan 0.000 0.479 20 S N -0.074 115.634 115.700 0.015 0.000 2.383 20 S HA -0.189 4.281 4.470 0.001 0.000 0.227 20 S C 1.806 176.374 174.600 -0.053 0.000 1.026 20 S CA 1.663 59.839 58.200 -0.040 0.000 0.981 20 S CB -0.645 62.609 63.200 0.090 0.000 0.818 20 S HN 0.515 nan 8.310 nan 0.000 0.472 21 D N 1.497 121.881 120.400 -0.027 0.000 2.084 21 D HA -0.067 4.573 4.640 0.001 0.000 0.194 21 D C 2.025 178.290 176.300 -0.059 0.000 0.990 21 D CA 1.261 55.246 54.000 -0.025 0.000 0.826 21 D CB -0.622 40.175 40.800 -0.005 0.000 0.971 21 D HN 0.390 nan 8.370 nan 0.000 0.453 22 L N -0.017 121.155 121.223 -0.085 0.000 2.012 22 L HA -0.163 4.177 4.340 0.001 0.000 0.210 22 L C 2.617 179.398 176.870 -0.149 0.000 1.073 22 L CA 1.138 55.918 54.840 -0.100 0.000 0.748 22 L CB -0.432 41.590 42.059 -0.062 0.000 0.891 22 L HN 0.249 nan 8.230 nan 0.000 0.431 23 W N 1.726 122.724 121.300 -0.503 0.000 2.338 23 W HA -0.246 4.414 4.660 0.000 0.000 0.304 23 W C 2.338 178.717 176.519 -0.234 0.000 1.212 23 W CA 1.713 58.776 57.345 -0.472 0.000 1.264 23 W CB -0.070 28.926 29.460 -0.774 0.000 1.142 23 W HN 0.152 nan 8.180 nan 0.000 0.512 24 K N 0.261 120.619 120.400 -0.071 0.000 2.152 24 K HA -0.156 4.164 4.320 0.001 0.000 0.206 24 K C 1.497 178.006 176.600 -0.152 0.000 1.048 24 K CA 1.132 57.369 56.287 -0.083 0.000 0.933 24 K CB -0.545 31.942 32.500 -0.022 0.000 0.721 24 K HN 0.189 nan 8.250 nan 0.000 0.447 25 L N 1.925 123.054 121.223 -0.156 0.000 2.888 25 L HA 0.157 4.497 4.340 0.001 0.000 0.237 25 L C -0.173 176.580 176.870 -0.195 0.000 1.288 25 L CA -0.301 54.454 54.840 -0.141 0.000 1.110 25 L CB -0.190 41.812 42.059 -0.096 0.000 1.441 25 L HN 0.090 nan 8.230 nan 0.000 0.474 26 L N 2.006 123.049 121.223 -0.300 0.000 2.276 26 L HA 0.341 4.682 4.340 0.001 0.000 0.286 26 L C -1.051 175.676 176.870 -0.238 0.000 1.061 26 L CA -1.700 52.936 54.840 -0.341 0.000 0.807 26 L CB 0.966 42.655 42.059 -0.616 0.000 1.177 26 L HN 0.187 nan 8.230 nan 0.000 0.429 27 P HA 0.000 nan 4.420 nan 0.000 0.000 27 P CA 0.000 63.028 63.100 -0.121 0.000 0.000 27 P CB 0.000 31.643 31.700 -0.094 0.000 0.000