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 3p87_1_K DATA FIRST_RESID 290 DATA SEQUENCE DKSGMKSIDT FF 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 290 D HA 0.000 nan 4.640 nan 0.000 0.175 290 D C 0.000 176.304 176.300 0.006 0.000 2.045 290 D CA 0.000 54.004 54.000 0.006 0.000 0.868 290 D CB 0.000 40.804 40.800 0.007 0.000 0.688 291 K N -0.050 120.354 120.400 0.005 0.000 1.987 291 K HA 0.210 4.530 4.320 0.001 0.000 0.216 291 K C 1.588 178.192 176.600 0.007 0.000 1.051 291 K CA 2.256 58.547 56.287 0.005 0.000 0.942 291 K CB -0.745 31.758 32.500 0.005 0.000 0.722 291 K HN 0.873 nan 8.250 nan 0.000 0.444 292 S N -0.433 115.272 115.700 0.008 0.000 2.586 292 S HA 0.562 5.033 4.470 0.001 0.000 0.274 292 S C 0.599 175.208 174.600 0.014 0.000 1.281 292 S CA -0.444 57.763 58.200 0.011 0.000 1.035 292 S CB 1.522 64.730 63.200 0.013 0.000 0.962 292 S HN 0.837 nan 8.310 nan 0.000 0.512 293 G N 1.215 110.025 108.800 0.016 0.000 2.705 293 G HA2 0.718 4.678 3.960 0.001 0.000 0.299 293 G HA3 0.718 4.678 3.960 0.001 0.000 0.299 293 G C -0.974 173.944 174.900 0.030 0.000 1.315 293 G CA -0.734 44.378 45.100 0.020 0.000 1.045 293 G HN 0.565 nan 8.290 nan 0.000 0.517 294 M N -0.344 119.279 119.600 0.038 0.000 2.602 294 M HA 0.600 5.081 4.480 0.001 0.000 0.312 294 M C 0.276 176.617 176.300 0.068 0.000 1.181 294 M CA -0.833 54.505 55.300 0.063 0.000 0.910 294 M CB 2.341 34.980 32.600 0.067 0.000 1.723 294 M HN 0.594 nan 8.290 nan 0.000 0.459 295 K N 1.112 121.580 120.400 0.113 0.000 2.098 295 K HA 0.635 4.955 4.320 0.001 0.000 0.261 295 K C -0.176 176.488 176.600 0.107 0.000 0.987 295 K CA -0.626 55.693 56.287 0.053 0.000 0.916 295 K CB 0.916 33.392 32.500 -0.041 0.000 1.039 295 K HN 0.734 nan 8.250 nan 0.000 0.455 296 S N 0.803 116.517 115.700 0.023 0.000 2.568 296 S HA 0.076 4.547 4.470 0.001 0.000 0.282 296 S C 1.426 176.106 174.600 0.134 0.000 1.338 296 S CA -0.175 58.061 58.200 0.061 0.000 1.045 296 S CB 0.292 63.501 63.200 0.014 0.000 0.873 296 S HN 0.599 nan 8.310 nan 0.000 0.516 297 I N 2.093 122.786 120.570 0.205 0.000 2.567 297 I HA -0.207 3.963 4.170 0.001 0.000 0.257 297 I C 1.512 177.780 176.117 0.252 0.000 1.184 297 I CA 1.365 62.853 61.300 0.314 0.000 1.451 297 I CB -0.098 38.071 38.000 0.282 0.000 1.089 297 I HN 0.670 nan 8.210 nan 0.000 0.441 298 D N -0.160 120.323 120.400 0.137 0.000 2.149 298 D HA -0.183 4.457 4.640 0.001 0.000 0.198 298 D C 1.949 178.227 176.300 -0.038 0.000 0.990 298 D CA 1.920 55.970 54.000 0.083 0.000 0.839 298 D CB -0.418 40.408 40.800 0.043 0.000 0.948 298 D HN 0.394 nan 8.370 nan 0.000 0.460 299 T N 0.463 114.903 114.554 -0.190 0.000 2.929 299 T HA -0.117 4.234 4.350 0.001 0.000 0.271 299 T C 1.601 175.960 174.700 -0.569 0.000 1.085 299 T CA 0.804 62.654 62.100 -0.416 0.000 1.125 299 T CB -0.233 68.276 68.868 -0.598 0.000 0.874 299 T HN 0.154 nan 8.240 nan 0.000 0.494 300 F N -0.540 119.230 119.950 -0.301 0.000 2.582 300 F HA 0.403 4.929 4.527 -0.000 0.000 0.290 300 F C 0.528 175.926 175.800 -0.669 0.000 1.115 300 F CA -0.463 57.194 58.000 -0.573 0.000 1.445 300 F CB 0.115 38.588 39.000 -0.878 0.000 1.126 300 F HN 0.049 nan 8.300 nan 0.000 0.574 301 F N 0.000 120.042 119.950 0.154 0.000 2.286 301 F HA 0.000 4.527 4.527 0.001 0.000 0.279 301 F CA 0.000 58.053 58.000 0.088 0.000 1.383 301 F CB 0.000 39.052 39.000 0.087 0.000 1.145 301 F HN 0.000 nan 8.300 nan 0.000 0.574