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_L DATA FIRST_RESID 291 DATA SEQUENCE KSGMKSIDTF F 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 291 K HA 0.000 nan 4.320 nan 0.000 0.191 291 K C 0.000 176.604 176.600 0.007 0.000 0.988 291 K CA 0.000 56.290 56.287 0.005 0.000 0.838 291 K CB 0.000 32.503 32.500 0.005 0.000 1.064 292 S N 0.612 116.317 115.700 0.008 0.000 2.586 292 S HA 0.636 5.106 4.470 0.001 0.000 0.274 292 S C 0.552 175.160 174.600 0.014 0.000 1.281 292 S CA -0.106 58.101 58.200 0.011 0.000 1.035 292 S CB 1.414 64.621 63.200 0.012 0.000 0.962 292 S HN 0.887 nan 8.310 nan 0.000 0.512 293 G N 1.211 110.021 108.800 0.016 0.000 2.705 293 G HA2 0.719 4.679 3.960 0.001 0.000 0.299 293 G HA3 0.719 4.679 3.960 0.001 0.000 0.299 293 G C -0.978 173.940 174.900 0.030 0.000 1.315 293 G CA -0.736 44.376 45.100 0.020 0.000 1.045 293 G HN 0.566 nan 8.290 nan 0.000 0.517 294 M N -0.350 119.272 119.600 0.038 0.000 2.662 294 M HA 0.602 5.082 4.480 0.001 0.000 0.310 294 M C 0.274 176.615 176.300 0.068 0.000 1.204 294 M CA -0.834 54.504 55.300 0.063 0.000 0.891 294 M CB 2.341 34.981 32.600 0.067 0.000 1.732 294 M HN 0.593 nan 8.290 nan 0.000 0.467 295 K N 1.108 121.576 120.400 0.113 0.000 2.098 295 K HA 0.634 4.955 4.320 0.001 0.000 0.261 295 K C -0.181 176.483 176.600 0.107 0.000 0.987 295 K CA -0.625 55.694 56.287 0.053 0.000 0.916 295 K CB 0.913 33.387 32.500 -0.042 0.000 1.039 295 K HN 0.733 nan 8.250 nan 0.000 0.455 296 S N 0.832 116.545 115.700 0.022 0.000 2.568 296 S HA 0.075 4.546 4.470 0.001 0.000 0.282 296 S C 1.426 176.105 174.600 0.132 0.000 1.338 296 S CA -0.178 58.058 58.200 0.059 0.000 1.045 296 S CB 0.294 63.501 63.200 0.013 0.000 0.873 296 S HN 0.600 nan 8.310 nan 0.000 0.516 297 I N 2.097 122.789 120.570 0.204 0.000 2.567 297 I HA -0.208 3.962 4.170 0.001 0.000 0.257 297 I C 1.513 177.779 176.117 0.249 0.000 1.184 297 I CA 1.368 62.856 61.300 0.313 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 -0.170 120.311 120.400 0.135 0.000 2.149 298 D HA -0.182 4.458 4.640 0.001 0.000 0.198 298 D C 1.950 178.226 176.300 -0.040 0.000 0.990 298 D CA 1.916 55.965 54.000 0.081 0.000 0.839 298 D CB -0.419 40.406 40.800 0.042 0.000 0.948 298 D HN 0.393 nan 8.370 nan 0.000 0.460 299 T N 0.476 114.914 114.554 -0.193 0.000 2.929 299 T HA -0.118 4.233 4.350 0.001 0.000 0.271 299 T C 1.599 175.958 174.700 -0.570 0.000 1.085 299 T CA 0.807 62.656 62.100 -0.418 0.000 1.125 299 T CB -0.234 68.272 68.868 -0.602 0.000 0.874 299 T HN 0.154 nan 8.240 nan 0.000 0.494 300 F N -0.543 119.227 119.950 -0.301 0.000 2.582 300 F HA 0.403 4.930 4.527 -0.001 0.000 0.290 300 F C 0.525 175.920 175.800 -0.674 0.000 1.115 300 F CA -0.465 57.191 58.000 -0.574 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 0.153 0.000 0.000 301 F HA 0.000 4.528 4.527 0.001 0.000 0.000 301 F CA 0.000 58.053 58.000 0.088 0.000 0.000 301 F CB 0.000 39.052 39.000 0.087 0.000 0.000 301 F HN 0.000 nan 8.300 nan 0.000 0.000