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_I 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 0.249 120.652 120.400 0.005 0.000 2.015 291 K HA 0.094 4.414 4.320 0.000 0.000 0.216 291 K C 1.602 178.206 176.600 0.007 0.000 1.052 291 K CA 2.194 58.484 56.287 0.005 0.000 0.937 291 K CB -0.635 31.868 32.500 0.005 0.000 0.719 291 K HN 0.881 nan 8.250 nan 0.000 0.446 292 S N -0.493 115.212 115.700 0.008 0.000 2.586 292 S HA 0.560 5.030 4.470 0.000 0.000 0.274 292 S C 0.628 175.236 174.600 0.014 0.000 1.281 292 S CA -0.444 57.763 58.200 0.011 0.000 1.035 292 S CB 1.536 64.743 63.200 0.012 0.000 0.962 292 S HN 0.851 nan 8.310 nan 0.000 0.512 293 G N 1.168 109.978 108.800 0.016 0.000 2.705 293 G HA2 0.717 4.677 3.960 0.000 0.000 0.299 293 G HA3 0.717 4.677 3.960 0.000 0.000 0.299 293 G C -0.980 173.938 174.900 0.030 0.000 1.315 293 G CA -0.731 44.380 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 0.000 0.000 0.312 294 M C 0.270 176.611 176.300 0.067 0.000 1.181 294 M CA -0.834 54.504 55.300 0.063 0.000 0.910 294 M CB 2.345 34.985 32.600 0.066 0.000 1.723 294 M HN 0.594 nan 8.290 nan 0.000 0.459 295 K N 1.123 121.590 120.400 0.112 0.000 2.098 295 K HA 0.636 4.956 4.320 0.000 0.000 0.261 295 K C -0.179 176.484 176.600 0.106 0.000 0.987 295 K CA -0.626 55.692 56.287 0.052 0.000 0.916 295 K CB 0.931 33.403 32.500 -0.046 0.000 1.039 295 K HN 0.734 nan 8.250 nan 0.000 0.455 296 S N 0.811 116.524 115.700 0.022 0.000 2.568 296 S HA 0.076 4.546 4.470 0.000 0.000 0.282 296 S C 1.427 176.106 174.600 0.132 0.000 1.338 296 S CA -0.175 58.061 58.200 0.060 0.000 1.045 296 S CB 0.294 63.502 63.200 0.014 0.000 0.873 296 S HN 0.600 nan 8.310 nan 0.000 0.516 297 I N 2.069 122.761 120.570 0.204 0.000 2.567 297 I HA -0.207 3.964 4.170 0.000 0.000 0.257 297 I C 1.508 177.776 176.117 0.251 0.000 1.184 297 I CA 1.364 62.852 61.300 0.313 0.000 1.451 297 I CB -0.097 38.072 38.000 0.281 0.000 1.089 297 I HN 0.668 nan 8.210 nan 0.000 0.441 298 D N -0.163 120.319 120.400 0.137 0.000 2.149 298 D HA -0.181 4.459 4.640 0.000 0.000 0.198 298 D C 1.950 178.227 176.300 -0.038 0.000 0.990 298 D CA 1.913 55.963 54.000 0.083 0.000 0.839 298 D CB -0.412 40.413 40.800 0.043 0.000 0.948 298 D HN 0.393 nan 8.370 nan 0.000 0.460 299 T N 0.465 114.905 114.554 -0.191 0.000 2.929 299 T HA -0.117 4.233 4.350 0.000 0.000 0.271 299 T C 1.599 175.957 174.700 -0.570 0.000 1.085 299 T CA 0.803 62.653 62.100 -0.417 0.000 1.125 299 T CB -0.232 68.277 68.868 -0.598 0.000 0.874 299 T HN 0.154 nan 8.240 nan 0.000 0.494 300 F N -0.539 119.231 119.950 -0.300 0.000 2.582 300 F HA 0.403 4.930 4.527 0.000 0.000 0.290 300 F C 0.526 175.926 175.800 -0.666 0.000 1.115 300 F CA -0.466 57.191 58.000 -0.573 0.000 1.445 300 F CB 0.116 38.586 39.000 -0.883 0.000 1.126 300 F HN 0.049 nan 8.300 nan 0.000 0.574 301 F N 0.000 120.043 119.950 0.154 0.000 2.286 301 F HA 0.000 4.527 4.527 0.000 0.000 0.279 301 F CA 0.000 58.053 58.000 0.088 0.000 1.383 301 F CB 0.000 39.053 39.000 0.088 0.000 1.145 301 F HN 0.000 nan 8.300 nan 0.000 0.574