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_J 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 0.635 5.105 4.470 0.000 0.000 0.274 292 S C 0.548 175.156 174.600 0.014 0.000 1.281 292 S CA -0.107 58.100 58.200 0.011 0.000 1.035 292 S CB 1.410 64.617 63.200 0.012 0.000 0.962 292 S HN 0.893 nan 8.310 nan 0.000 0.512 293 G N 1.205 110.015 108.800 0.016 0.000 2.705 293 G HA2 0.718 4.678 3.960 0.000 0.000 0.299 293 G HA3 0.718 4.678 3.960 0.000 0.000 0.299 293 G C -0.975 173.943 174.900 0.030 0.000 1.315 293 G CA -0.733 44.379 45.100 0.020 0.000 1.045 293 G HN 0.565 nan 8.290 nan 0.000 0.517 294 M N -0.364 119.259 119.600 0.038 0.000 2.662 294 M HA 0.603 5.083 4.480 0.000 0.000 0.310 294 M C 0.275 176.616 176.300 0.068 0.000 1.204 294 M CA -0.832 54.507 55.300 0.063 0.000 0.891 294 M CB 2.345 34.986 32.600 0.067 0.000 1.732 294 M HN 0.595 nan 8.290 nan 0.000 0.467 295 K N 1.091 121.558 120.400 0.112 0.000 2.098 295 K HA 0.641 4.961 4.320 0.000 0.000 0.261 295 K C -0.184 176.480 176.600 0.106 0.000 0.987 295 K CA -0.634 55.684 56.287 0.052 0.000 0.916 295 K CB 0.930 33.403 32.500 -0.045 0.000 1.039 295 K HN 0.733 nan 8.250 nan 0.000 0.455 296 S N 0.794 116.507 115.700 0.022 0.000 2.568 296 S HA 0.078 4.548 4.470 0.000 0.000 0.282 296 S C 1.424 176.104 174.600 0.133 0.000 1.338 296 S CA -0.177 58.059 58.200 0.060 0.000 1.045 296 S CB 0.300 63.508 63.200 0.013 0.000 0.873 296 S HN 0.599 nan 8.310 nan 0.000 0.516 297 I N 2.067 122.759 120.570 0.204 0.000 2.567 297 I HA -0.206 3.964 4.170 0.000 0.000 0.257 297 I C 1.509 177.777 176.117 0.252 0.000 1.184 297 I CA 1.362 62.851 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 0.669 nan 8.210 nan 0.000 0.441 298 D N -0.161 120.322 120.400 0.137 0.000 2.149 298 D HA -0.183 4.458 4.640 0.000 0.000 0.198 298 D C 1.948 178.225 176.300 -0.038 0.000 0.990 298 D CA 1.917 55.967 54.000 0.083 0.000 0.839 298 D CB -0.418 40.407 40.800 0.043 0.000 0.948 298 D HN 0.393 nan 8.370 nan 0.000 0.460 299 T N 0.467 114.907 114.554 -0.191 0.000 2.929 299 T HA -0.117 4.233 4.350 0.000 0.000 0.271 299 T C 1.594 175.953 174.700 -0.569 0.000 1.085 299 T CA 0.803 62.652 62.100 -0.418 0.000 1.125 299 T CB -0.232 68.276 68.868 -0.600 0.000 0.874 299 T HN 0.154 nan 8.240 nan 0.000 0.494 300 F N -0.550 119.220 119.950 -0.300 0.000 2.582 300 F HA 0.404 4.931 4.527 -0.000 0.000 0.290 300 F C 0.521 175.918 175.800 -0.672 0.000 1.115 300 F CA -0.474 57.183 58.000 -0.572 0.000 1.445 300 F CB 0.119 38.595 39.000 -0.875 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 0.000 301 F HA 0.000 4.527 4.527 0.000 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