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 1wrz_1_B DATA FIRST_RESID 302 DATA SEQUENCE RRRWKLSFSI VSLCNHLTR 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 302 R HA 0.000 nan 4.340 nan 0.000 0.208 302 R C 0.000 176.363 176.300 0.105 0.000 0.893 302 R CA 0.000 56.182 56.100 0.137 0.000 0.921 302 R CB 0.000 30.353 30.300 0.088 0.000 0.687 303 R N 0.712 121.265 120.500 0.089 0.000 2.221 303 R HA 0.253 4.596 4.340 0.005 0.000 0.195 303 R C 1.414 177.750 176.300 0.061 0.000 0.956 303 R CA 0.063 56.203 56.100 0.067 0.000 1.064 303 R CB 0.526 30.849 30.300 0.039 0.000 1.049 303 R HN -0.088 nan 8.270 nan 0.000 0.534 304 R N -0.233 120.288 120.500 0.035 0.000 2.062 304 R HA -0.119 4.224 4.340 0.005 0.000 0.229 304 R C 1.890 178.151 176.300 -0.065 0.000 1.128 304 R CA 1.375 57.433 56.100 -0.070 0.000 0.960 304 R CB -0.640 29.547 30.300 -0.188 0.000 0.855 304 R HN 0.271 nan 8.270 nan 0.000 0.432 305 W N 2.291 123.613 121.300 0.037 0.000 2.407 305 W HA -0.131 4.529 4.660 0.001 0.000 0.305 305 W C 2.453 179.027 176.519 0.091 0.000 1.196 305 W CA 1.216 58.591 57.345 0.049 0.000 1.311 305 W CB -0.111 29.357 29.460 0.014 0.000 1.135 305 W HN 0.164 nan 8.180 nan 0.000 0.514 306 K N 0.033 120.622 120.400 0.315 0.000 2.217 306 K HA -0.123 4.200 4.320 0.005 0.000 0.202 306 K C 1.873 178.622 176.600 0.249 0.000 1.051 306 K CA 1.002 57.446 56.287 0.261 0.000 0.952 306 K CB -0.668 31.932 32.500 0.166 0.000 0.736 306 K HN 0.163 nan 8.250 nan 0.000 0.453 307 L N 2.410 123.732 121.223 0.166 0.000 2.044 307 L HA -0.109 4.234 4.340 0.005 0.000 0.205 307 L C 2.400 179.331 176.870 0.101 0.000 1.075 307 L CA 2.330 57.234 54.840 0.107 0.000 0.747 307 L CB -1.015 41.077 42.059 0.055 0.000 0.903 307 L HN 0.493 nan 8.230 nan 0.000 0.435 308 S N -0.371 115.387 115.700 0.097 0.000 2.368 308 S HA -0.279 4.194 4.470 0.005 0.000 0.225 308 S C 2.070 176.753 174.600 0.139 0.000 1.030 308 S CA 1.363 59.608 58.200 0.075 0.000 0.999 308 S CB -1.345 61.866 63.200 0.019 0.000 0.844 308 S HN 0.451 nan 8.310 nan 0.000 0.459 309 F N 2.796 122.807 119.950 0.103 0.000 2.171 309 F HA -0.054 4.474 4.527 0.002 0.000 0.300 309 F C 2.383 178.233 175.800 0.084 0.000 1.090 309 F CA 1.490 59.556 58.000 0.111 0.000 1.293 309 F CB -0.649 38.435 39.000 0.141 0.000 1.013 309 F HN 0.193 nan 8.300 nan 0.000 0.486 310 S N 0.765 116.506 115.700 0.068 0.000 2.368 310 S HA -0.109 4.364 4.470 0.005 0.000 0.224 310 S C 2.103 176.650 174.600 -0.088 0.000 1.029 310 S CA 1.514 59.697 58.200 -0.028 0.000 0.988 310 S CB -0.410 62.847 63.200 0.095 0.000 0.838 310 S HN 0.413 nan 8.310 nan 0.000 0.462 311 I N 0.865 121.408 120.570 -0.045 0.000 2.353 311 I HA -0.093 4.080 4.170 0.005 0.000 0.248 311 I C 2.101 178.175 176.117 -0.071 0.000 1.119 311 I CA 0.659 61.934 61.300 -0.041 0.000 1.417 311 I CB -0.283 37.707 38.000 -0.016 0.000 1.078 311 I HN 0.131 nan 8.210 nan 0.000 0.421 312 V N 0.889 120.740 119.914 -0.105 0.000 2.295 312 V HA -0.273 3.850 4.120 0.005 0.000 0.246 312 V C 2.657 178.641 176.094 -0.184 0.000 1.049 312 V CA 2.308 64.535 62.300 -0.120 0.000 1.024 312 V CB -0.728 31.037 31.823 -0.097 0.000 0.648 312 V HN 0.597 nan 8.190 nan 0.000 0.447 313 S N 0.285 115.787 115.700 -0.330 0.000 2.383 313 S HA -0.182 4.291 4.470 0.005 0.000 0.227 313 S C 1.949 176.545 174.600 -0.008 0.000 1.026 313 S CA 1.666 59.684 58.200 -0.304 0.000 0.981 313 S CB -0.578 62.297 63.200 -0.543 0.000 0.818 313 S HN 0.420 nan 8.310 nan 0.000 0.472 314 L N 1.484 122.704 121.223 -0.004 0.000 2.056 314 L HA 0.067 4.410 4.340 0.005 0.000 0.207 314 L C 2.482 179.378 176.870 0.044 0.000 1.078 314 L CA 1.505 56.383 54.840 0.064 0.000 0.749 314 L CB -1.027 41.036 42.059 0.006 0.000 0.901 314 L HN 0.444 nan 8.230 nan 0.000 0.433 315 C N 0.090 119.383 119.300 -0.012 0.000 2.440 315 C HA -0.078 4.385 4.460 0.005 0.000 0.278 315 C C 2.531 177.499 174.990 -0.036 0.000 1.295 315 C CA 0.791 59.797 59.018 -0.020 0.000 1.738 315 C CB -1.442 26.279 27.740 -0.031 0.000 1.987 315 C HN 0.628 nan 8.230 nan 0.000 0.492 316 N N 0.445 119.093 118.700 -0.085 0.000 2.166 316 N HA -0.116 4.627 4.740 0.005 0.000 0.186 316 N C 1.311 176.720 175.510 -0.168 0.000 1.019 316 N CA 1.457 54.416 53.050 -0.151 0.000 0.856 316 N CB -0.567 37.775 38.487 -0.241 0.000 0.993 316 N HN 0.666 nan 8.380 nan 0.000 0.426 317 H N -0.055 118.986 119.070 -0.048 0.000 2.363 317 H HA 0.160 4.721 4.556 0.008 0.000 0.301 317 H C 1.951 177.264 175.328 -0.025 0.000 1.074 317 H CA 0.755 56.783 56.048 -0.033 0.000 1.354 317 H CB -0.056 29.685 29.762 -0.035 0.000 1.397 317 H HN 0.063 nan 8.280 nan 0.000 0.516 318 L N 0.645 121.925 121.223 0.095 0.000 2.131 318 L HA -0.081 4.262 4.340 0.005 0.000 0.210 318 L C 0.738 177.622 176.870 0.023 0.000 1.092 318 L CA 0.910 55.779 54.840 0.047 0.000 0.759 318 L CB -0.444 41.631 42.059 0.027 0.000 0.903 318 L HN 0.341 nan 8.230 nan 0.000 0.435 319 T N -0.692 113.867 114.554 0.008 0.000 2.723 319 T HA 0.545 4.898 4.350 0.005 0.000 0.297 319 T C -0.020 174.678 174.700 -0.003 0.000 0.925 319 T CA -0.672 61.426 62.100 -0.003 0.000 1.030 319 T CB 1.192 70.052 68.868 -0.014 0.000 0.905 319 T HN 0.182 nan 8.240 nan 0.000 0.502 320 R N 0.000 120.501 120.500 0.002 0.000 2.786 320 R HA 0.000 4.343 4.340 0.005 0.000 0.208 320 R CA 0.000 56.102 56.100 0.004 0.000 0.921 320 R CB 0.000 30.308 30.300 0.014 0.000 0.687 320 R HN 0.000 nan 8.270 nan 0.000 0.535