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 1hxy_1_C DATA FIRST_RESID 306 DATA SEQUENCE PKYVKQNTLK LAT 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 306 P HA 0.000 nan 4.420 nan 0.000 0.216 306 P C 0.000 177.244 177.300 -0.094 0.000 1.155 306 P CA 0.000 63.051 63.100 -0.081 0.000 0.800 306 P CB 0.000 31.632 31.700 -0.113 0.000 0.726 307 K N 1.257 121.605 120.400 -0.087 0.000 2.182 307 K HA 0.523 4.844 4.320 0.001 0.000 0.262 307 K C -0.762 175.791 176.600 -0.079 0.000 0.957 307 K CA -0.406 55.854 56.287 -0.045 0.000 0.842 307 K CB 1.059 33.560 32.500 0.001 0.000 1.099 307 K HN 0.295 nan 8.250 nan 0.000 0.438 308 Y N 1.225 121.525 120.300 -0.000 0.000 2.425 308 Y HA 0.138 4.688 4.550 -0.000 0.000 0.331 308 Y C 0.260 176.160 175.900 -0.000 0.000 1.157 308 Y CA -0.177 57.923 58.100 -0.000 0.000 1.372 308 Y CB 0.697 39.157 38.460 -0.000 0.000 1.253 308 Y HN 0.174 nan 8.280 nan 0.000 0.536 309 V N 4.732 124.734 119.914 0.147 0.000 2.532 309 V HA 0.352 4.473 4.120 0.001 0.000 0.295 309 V C -0.233 175.917 176.094 0.094 0.000 1.041 309 V CA -1.274 61.079 62.300 0.088 0.000 0.926 309 V CB 1.370 33.221 31.823 0.047 0.000 0.992 309 V HN 0.700 nan 8.190 nan 0.000 0.457 310 K N 2.734 123.171 120.400 0.062 0.000 2.139 310 K HA 0.746 5.067 4.320 0.001 0.000 0.243 310 K C -0.775 175.843 176.600 0.031 0.000 0.983 310 K CA -0.943 55.371 56.287 0.044 0.000 0.890 310 K CB 1.722 34.239 32.500 0.029 0.000 1.090 310 K HN 0.429 nan 8.250 nan 0.000 0.445 311 Q N 1.512 121.326 119.800 0.024 0.000 2.271 311 Q HA 0.244 4.584 4.340 0.001 0.000 0.258 311 Q C -1.183 174.824 176.000 0.012 0.000 0.936 311 Q CA -0.431 55.383 55.803 0.017 0.000 0.909 311 Q CB 1.194 29.942 28.738 0.016 0.000 1.253 311 Q HN 0.583 nan 8.270 nan 0.000 0.440 312 N N 2.013 120.719 118.700 0.011 0.000 2.497 312 N HA 0.111 4.852 4.740 0.001 0.000 0.271 312 N C -0.597 174.916 175.510 0.006 0.000 1.142 312 N CA 0.058 53.113 53.050 0.008 0.000 0.965 312 N CB 0.917 39.408 38.487 0.007 0.000 1.077 312 N HN 0.699 nan 8.380 nan 0.000 0.462 313 T N -0.105 114.452 114.554 0.004 0.000 2.907 313 T HA 0.395 4.745 4.350 0.001 0.000 0.298 313 T C 0.491 175.192 174.700 0.003 0.000 1.017 313 T CA -0.605 61.497 62.100 0.003 0.000 1.118 313 T CB 0.302 69.171 68.868 0.001 0.000 0.948 313 T HN 0.236 nan 8.240 nan 0.000 0.531 314 L N 2.211 123.435 121.223 0.002 0.000 2.343 314 L HA 0.485 4.826 4.340 0.001 0.000 0.275 314 L C 0.916 177.787 176.870 0.002 0.000 1.056 314 L CA -1.099 53.742 54.840 0.002 0.000 0.804 314 L CB 0.982 43.042 42.059 0.002 0.000 1.203 314 L HN 0.602 nan 8.230 nan 0.000 0.440 315 K N 2.163 122.564 120.400 0.001 0.000 2.322 315 K HA 0.342 4.662 4.320 0.001 0.000 0.283 315 K C -0.470 176.130 176.600 0.001 0.000 1.042 315 K CA -0.357 55.930 56.287 0.001 0.000 0.958 315 K CB 0.698 33.199 32.500 0.001 0.000 0.984 315 K HN 0.428 nan 8.250 nan 0.000 0.473 316 L N 2.424 123.647 121.223 0.001 0.000 2.473 316 L HA 0.073 4.414 4.340 0.001 0.000 0.268 316 L C 0.768 177.638 176.870 0.001 0.000 1.215 316 L CA -0.267 54.573 54.840 0.001 0.000 0.823 316 L CB 0.546 42.605 42.059 0.000 0.000 1.099 316 L HN 0.714 nan 8.230 nan 0.000 0.483 317 A N 1.663 124.483 122.820 0.001 0.000 2.406 317 A HA 0.447 4.767 4.320 0.001 0.000 0.243 317 A C 0.174 177.758 177.584 0.000 0.000 1.082 317 A CA -0.136 51.901 52.037 0.001 0.000 0.786 317 A CB 0.203 19.203 19.000 0.001 0.000 1.029 317 A HN 0.742 nan 8.150 nan 0.000 0.495 318 T N 0.000 114.554 114.554 0.000 0.000 0.000 318 T HA 0.000 4.351 4.350 0.001 0.000 0.000 318 T CA 0.000 62.100 62.100 0.000 0.000 0.000 318 T CB 0.000 68.868 68.868 0.000 0.000 0.000 318 T HN 0.000 nan 8.240 nan 0.000 0.000