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 1r5i_1_G 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 0.000 177.274 177.300 -0.044 0.000 1.155 306 P CA 0.000 63.068 63.100 -0.054 0.000 0.800 306 P CB 0.000 31.652 31.700 -0.081 0.000 0.726 307 K N 1.379 121.751 120.400 -0.046 0.000 2.292 307 K HA 0.623 4.943 4.320 -0.000 0.000 0.257 307 K C -0.925 175.671 176.600 -0.007 0.000 0.940 307 K CA -0.655 55.638 56.287 0.009 0.000 0.811 307 K CB 1.067 33.583 32.500 0.026 0.000 1.120 307 K HN 0.473 nan 8.250 nan 0.000 0.428 308 Y N 1.500 121.800 120.300 -0.000 0.000 2.496 308 Y HA 0.272 4.822 4.550 -0.000 0.000 0.334 308 Y C 1.149 177.049 175.900 -0.000 0.000 1.080 308 Y CA -0.119 57.981 58.100 -0.000 0.000 1.355 308 Y CB 0.990 39.450 38.460 -0.000 0.000 1.193 308 Y HN 0.519 nan 8.280 nan 0.000 0.523 309 V N 2.950 122.938 119.914 0.123 0.000 2.716 309 V HA 0.601 4.720 4.120 -0.000 0.000 0.304 309 V C -0.345 175.803 176.094 0.089 0.000 1.053 309 V CA -1.183 61.165 62.300 0.080 0.000 0.984 309 V CB 1.545 33.391 31.823 0.038 0.000 1.021 309 V HN 0.666 nan 8.190 nan 0.000 0.467 310 K N 2.585 123.021 120.400 0.061 0.000 2.295 310 K HA 0.521 4.841 4.320 -0.000 0.000 0.239 310 K C -0.876 175.743 176.600 0.033 0.000 0.991 310 K CA -0.656 55.661 56.287 0.049 0.000 0.845 310 K CB 2.128 34.649 32.500 0.036 0.000 1.197 310 K HN 0.708 nan 8.250 nan 0.000 0.441 311 Q N 1.749 121.565 119.800 0.027 0.000 2.259 311 Q HA 0.187 4.527 4.340 -0.000 0.000 0.249 311 Q C -0.421 175.587 176.000 0.014 0.000 0.914 311 Q CA -0.387 55.427 55.803 0.019 0.000 0.904 311 Q CB 1.293 30.041 28.738 0.017 0.000 1.213 311 Q HN 0.719 nan 8.270 nan 0.000 0.428 312 N N 0.368 119.075 118.700 0.012 0.000 2.472 312 N HA 0.068 4.808 4.740 -0.000 0.000 0.277 312 N C -0.261 175.253 175.510 0.007 0.000 1.081 312 N CA -0.261 52.794 53.050 0.009 0.000 0.973 312 N CB 0.954 39.446 38.487 0.008 0.000 1.105 312 N HN 0.254 nan 8.380 nan 0.000 0.470 313 T N 1.446 116.003 114.554 0.005 0.000 2.918 313 T HA 0.283 4.633 4.350 -0.000 0.000 0.302 313 T C -0.385 174.317 174.700 0.004 0.000 1.045 313 T CA -0.304 61.798 62.100 0.004 0.000 1.114 313 T CB 0.025 68.894 68.868 0.003 0.000 0.965 313 T HN 0.310 nan 8.240 nan 0.000 0.540 314 L N 4.292 125.517 121.223 0.003 0.000 2.334 314 L HA 0.531 4.871 4.340 -0.000 0.000 0.273 314 L C 0.311 177.182 176.870 0.002 0.000 1.013 314 L CA -0.589 54.253 54.840 0.003 0.000 0.816 314 L CB 1.536 43.597 42.059 0.003 0.000 1.278 314 L HN 0.622 nan 8.230 nan 0.000 0.431 315 K N 2.519 122.921 120.400 0.002 0.000 2.322 315 K HA 0.329 4.649 4.320 -0.000 0.000 0.283 315 K C -0.346 176.255 176.600 0.001 0.000 1.042 315 K CA -0.444 55.844 56.287 0.001 0.000 0.958 315 K CB 0.487 32.988 32.500 0.001 0.000 0.984 315 K HN 0.517 nan 8.250 nan 0.000 0.473 316 L N 2.726 123.950 121.223 0.001 0.000 2.479 316 L HA -0.001 4.339 4.340 -0.000 0.000 0.270 316 L C 0.654 177.525 176.870 0.001 0.000 1.236 316 L CA -0.259 54.581 54.840 0.001 0.000 0.823 316 L CB 0.272 42.332 42.059 0.001 0.000 1.098 316 L HN 0.790 nan 8.230 nan 0.000 0.500 317 A N 1.884 124.705 122.820 0.001 0.000 2.580 317 A HA 0.197 4.517 4.320 -0.000 0.000 0.244 317 A C 0.948 178.533 177.584 0.001 0.000 1.045 317 A CA 0.407 52.444 52.037 0.001 0.000 0.761 317 A CB -0.488 18.513 19.000 0.001 0.000 0.962 317 A HN 0.925 nan 8.150 nan 0.000 0.512 318 T N 0.000 114.554 114.554 0.001 0.000 0.000 318 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 318 T CA 0.000 62.100 62.100 0.001 0.000 0.000 318 T CB 0.000 68.868 68.868 0.001 0.000 0.000 318 T HN 0.000 nan 8.240 nan 0.000 0.000