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 1zuz_1_B DATA FIRST_RESID 302 DATA SEQUENCE RRRWKLDFSI 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 0.000 176.333 176.300 0.055 0.000 0.893 302 R CA 0.000 56.122 56.100 0.036 0.000 0.921 302 R CB 0.000 30.318 30.300 0.031 0.000 0.687 303 R N 0.953 121.493 120.500 0.066 0.000 3.070 303 R HA 0.387 4.730 4.340 0.005 0.000 0.252 303 R C 0.801 177.169 176.300 0.113 0.000 1.370 303 R CA -0.771 55.389 56.100 0.101 0.000 1.482 303 R CB 0.711 31.070 30.300 0.099 0.000 1.220 303 R HN 0.343 nan 8.270 nan 0.000 0.622 304 R N 0.907 121.461 120.500 0.090 0.000 2.082 304 R HA -0.163 4.180 4.340 0.005 0.000 0.234 304 R C 1.161 177.514 176.300 0.089 0.000 1.136 304 R CA 1.839 57.961 56.100 0.038 0.000 0.935 304 R CB -0.285 29.984 30.300 -0.051 0.000 0.842 304 R HN 0.572 nan 8.270 nan 0.000 0.430 305 W N 1.396 122.721 121.300 0.041 0.000 2.290 305 W HA -0.289 4.371 4.660 -0.000 0.000 0.328 305 W C 2.651 179.231 176.519 0.101 0.000 1.272 305 W CA 1.680 59.059 57.345 0.056 0.000 1.262 305 W CB -0.315 29.160 29.460 0.025 0.000 1.151 305 W HN 0.181 nan 8.180 nan 0.000 0.473 306 K N 0.233 120.853 120.400 0.365 0.000 2.057 306 K HA -0.224 4.099 4.320 0.005 0.000 0.207 306 K C 2.060 178.830 176.600 0.284 0.000 1.049 306 K CA 1.651 58.109 56.287 0.284 0.000 0.931 306 K CB -0.597 32.005 32.500 0.170 0.000 0.714 306 K HN 0.202 nan 8.250 nan 0.000 0.440 307 L N 1.052 122.391 121.223 0.194 0.000 1.989 307 L HA -0.244 4.099 4.340 0.005 0.000 0.211 307 L C 1.638 178.586 176.870 0.131 0.000 1.071 307 L CA 1.914 56.835 54.840 0.134 0.000 0.749 307 L CB -0.299 41.810 42.059 0.084 0.000 0.890 307 L HN 0.216 nan 8.230 nan 0.000 0.431 308 D N -0.684 119.802 120.400 0.142 0.000 2.117 308 D HA -0.235 4.408 4.640 0.005 0.000 0.197 308 D C 1.868 178.264 176.300 0.160 0.000 0.987 308 D CA 1.347 55.415 54.000 0.114 0.000 0.829 308 D CB -0.332 40.511 40.800 0.072 0.000 0.961 308 D HN 0.383 nan 8.370 nan 0.000 0.460 309 F N 1.799 121.838 119.950 0.148 0.000 2.091 309 F HA -0.271 4.257 4.527 0.002 0.000 0.299 309 F C 2.331 178.188 175.800 0.095 0.000 1.103 309 F CA 1.532 59.615 58.000 0.138 0.000 1.228 309 F CB -0.360 38.729 39.000 0.149 0.000 0.984 309 F HN -0.162 nan 8.300 nan 0.000 0.477 310 S N 0.941 116.653 115.700 0.019 0.000 2.370 310 S HA -0.189 4.284 4.470 0.005 0.000 0.226 310 S C 2.118 176.638 174.600 -0.132 0.000 1.033 310 S CA 1.700 59.849 58.200 -0.084 0.000 1.011 310 S CB -0.555 62.694 63.200 0.081 0.000 0.852 310 S HN 0.458 nan 8.310 nan 0.000 0.457 311 I N 0.853 121.384 120.570 -0.066 0.000 2.252 311 I HA -0.124 4.049 4.170 0.005 0.000 0.245 311 I C 2.137 178.201 176.117 -0.089 0.000 1.102 311 I CA 0.816 62.084 61.300 -0.054 0.000 1.385 311 I CB -0.396 37.593 38.000 -0.018 0.000 1.064 311 I HN 0.148 nan 8.210 nan 0.000 0.414 312 V N 0.954 120.791 119.914 -0.128 0.000 2.343 312 V HA -0.261 3.862 4.120 0.005 0.000 0.247 312 V C 2.627 178.590 176.094 -0.218 0.000 1.051 312 V CA 2.277 64.493 62.300 -0.140 0.000 1.036 312 V CB -0.727 31.037 31.823 -0.097 0.000 0.654 312 V HN 0.577 nan 8.190 nan 0.000 0.451 313 S N 0.397 115.852 115.700 -0.407 0.000 2.383 313 S HA -0.180 4.293 4.470 0.005 0.000 0.227 313 S C 1.945 176.516 174.600 -0.048 0.000 1.026 313 S CA 1.510 59.504 58.200 -0.344 0.000 0.981 313 S CB -0.640 62.216 63.200 -0.574 0.000 0.818 313 S HN 0.404 nan 8.310 nan 0.000 0.472 314 L N 1.863 123.064 121.223 -0.036 0.000 1.989 314 L HA -0.070 4.273 4.340 0.005 0.000 0.211 314 L C 2.537 179.426 176.870 0.032 0.000 1.071 314 L CA 1.649 56.511 54.840 0.037 0.000 0.749 314 L CB -1.216 40.838 42.059 -0.008 0.000 0.890 314 L HN 0.451 nan 8.230 nan 0.000 0.431 315 C N 0.052 119.340 119.300 -0.020 0.000 2.413 315 C HA -0.142 4.321 4.460 0.005 0.000 0.276 315 C C 2.552 177.525 174.990 -0.030 0.000 1.248 315 C CA 1.031 60.036 59.018 -0.021 0.000 1.742 315 C CB -1.545 26.176 27.740 -0.031 0.000 2.017 315 C HN 0.659 nan 8.230 nan 0.000 0.481 316 N N 0.357 119.014 118.700 -0.072 0.000 2.104 316 N HA -0.136 4.607 4.740 0.005 0.000 0.190 316 N C 1.316 176.755 175.510 -0.117 0.000 1.024 316 N CA 1.537 54.517 53.050 -0.116 0.000 0.853 316 N CB -0.718 37.656 38.487 -0.188 0.000 1.008 316 N HN 0.672 nan 8.380 nan 0.000 0.424 317 H N -0.097 118.946 119.070 -0.045 0.000 2.389 317 H HA 0.123 4.684 4.556 0.008 0.000 0.299 317 H C 1.953 177.268 175.328 -0.023 0.000 1.081 317 H CA 0.777 56.806 56.048 -0.031 0.000 1.345 317 H CB 0.013 29.755 29.762 -0.034 0.000 1.393 317 H HN 0.093 nan 8.280 nan 0.000 0.520 318 L N 0.185 121.463 121.223 0.091 0.000 2.093 318 L HA -0.086 4.257 4.340 0.005 0.000 0.208 318 L C 1.154 178.040 176.870 0.025 0.000 1.085 318 L CA 1.092 55.960 54.840 0.046 0.000 0.755 318 L CB -0.362 41.713 42.059 0.025 0.000 0.904 318 L HN 0.320 nan 8.230 nan 0.000 0.435 319 T N -1.188 113.373 114.554 0.011 0.000 3.842 319 T HA 0.154 4.507 4.350 0.005 0.000 0.267 319 T C 0.393 175.095 174.700 0.003 0.000 1.173 319 T CA -0.394 61.707 62.100 0.001 0.000 1.142 319 T CB 0.015 68.877 68.868 -0.010 0.000 1.191 319 T HN 0.139 nan 8.240 nan 0.000 0.895 320 R N 0.000 120.509 120.500 0.014 0.000 2.786 320 R HA 0.000 4.343 4.340 0.005 0.000 0.208 320 R CA 0.000 56.112 56.100 0.020 0.000 0.921 320 R CB 0.000 30.317 30.300 0.029 0.000 0.687 320 R HN 0.000 nan 8.270 nan 0.000 0.535