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 1yr5_1_B DATA FIRST_RESID 302 DATA SEQUENCE RKKWKQSVRL ISLCQRLSR 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 0.000 176.324 176.300 0.041 0.000 0.893 302 R CA 0.000 56.118 56.100 0.030 0.000 0.921 302 R CB 0.000 30.317 30.300 0.028 0.000 0.687 303 K N 1.486 121.918 120.400 0.054 0.000 3.372 303 K HA -0.127 4.196 4.320 0.006 0.000 0.272 303 K C 0.156 176.817 176.600 0.101 0.000 1.037 303 K CA 0.778 57.112 56.287 0.079 0.000 0.777 303 K CB -0.785 31.748 32.500 0.056 0.000 1.347 303 K HN 0.269 nan 8.250 nan 0.000 0.460 304 K N -0.879 119.581 120.400 0.101 0.000 2.113 304 K HA -0.173 4.151 4.320 0.006 0.000 0.208 304 K C 1.672 178.375 176.600 0.172 0.000 1.047 304 K CA 1.693 58.038 56.287 0.096 0.000 0.928 304 K CB -0.221 32.311 32.500 0.053 0.000 0.716 304 K HN 0.503 nan 8.250 nan 0.000 0.446 305 W N 2.510 123.810 121.300 -0.000 0.000 2.352 305 W HA -0.183 4.477 4.660 -0.000 0.000 0.322 305 W C 2.222 178.741 176.519 -0.000 0.000 1.208 305 W CA 1.316 58.661 57.345 -0.000 0.000 1.286 305 W CB -0.797 28.663 29.460 -0.000 0.000 1.167 305 W HN 0.079 nan 8.180 nan 0.000 0.469 306 K N 0.295 120.812 120.400 0.195 0.000 2.074 306 K HA -0.284 4.040 4.320 0.006 0.000 0.209 306 K C 2.135 178.776 176.600 0.070 0.000 1.048 306 K CA 2.297 58.608 56.287 0.039 0.000 0.926 306 K CB -0.407 32.093 32.500 -0.000 0.000 0.713 306 K HN 0.253 nan 8.250 nan 0.000 0.444 307 Q N -0.218 119.638 119.800 0.092 0.000 2.084 307 Q HA -0.123 4.220 4.340 0.006 0.000 0.202 307 Q C 2.235 178.283 176.000 0.080 0.000 0.978 307 Q CA 1.900 57.745 55.803 0.070 0.000 0.844 307 Q CB 0.034 28.810 28.738 0.062 0.000 0.898 307 Q HN 0.279 nan 8.270 nan 0.000 0.426 308 S N 0.096 115.870 115.700 0.123 0.000 2.356 308 S HA -0.127 4.346 4.470 0.006 0.000 0.223 308 S C 2.121 176.794 174.600 0.122 0.000 1.032 308 S CA 1.230 59.504 58.200 0.124 0.000 1.005 308 S CB -0.230 63.065 63.200 0.160 0.000 0.867 308 S HN 0.159 nan 8.310 nan 0.000 0.449 309 V N 2.077 122.079 119.914 0.146 0.000 2.332 309 V HA -0.206 3.917 4.120 0.006 0.000 0.248 309 V C 2.415 178.536 176.094 0.045 0.000 1.055 309 V CA 1.719 64.070 62.300 0.086 0.000 1.038 309 V CB -0.686 31.149 31.823 0.021 0.000 0.651 309 V HN 0.378 nan 8.190 nan 0.000 0.450 310 R N -0.376 120.145 120.500 0.036 0.000 2.105 310 R HA -0.110 4.233 4.340 0.006 0.000 0.239 310 R C 2.304 178.619 176.300 0.025 0.000 1.135 310 R CA 1.409 57.522 56.100 0.022 0.000 0.967 310 R CB -0.431 29.879 30.300 0.018 0.000 0.861 310 R HN 0.423 nan 8.270 nan 0.000 0.442 311 L N 0.295 121.538 121.223 0.034 0.000 2.093 311 L HA -0.166 4.178 4.340 0.006 0.000 0.208 311 L C 2.328 179.215 176.870 0.029 0.000 1.085 311 L CA 1.148 56.006 54.840 0.030 0.000 0.755 311 L CB -0.318 41.761 42.059 0.033 0.000 0.904 311 L HN 0.191 nan 8.230 nan 0.000 0.435 312 I N -0.744 119.848 120.570 0.038 0.000 2.163 312 I HA -0.308 3.865 4.170 0.006 0.000 0.243 312 I C 2.607 178.739 176.117 0.025 0.000 1.085 312 I CA 1.303 62.624 61.300 0.035 0.000 1.347 312 I CB -0.264 37.766 38.000 0.049 0.000 1.044 312 I HN 0.168 nan 8.210 nan 0.000 0.408 313 S N 0.847 116.560 115.700 0.021 0.000 2.383 313 S HA -0.204 4.269 4.470 0.006 0.000 0.229 313 S C 1.916 176.523 174.600 0.011 0.000 1.030 313 S CA 1.399 59.607 58.200 0.013 0.000 1.002 313 S CB -0.528 62.676 63.200 0.008 0.000 0.829 313 S HN 0.342 nan 8.310 nan 0.000 0.467 314 L N 1.820 123.050 121.223 0.013 0.000 1.990 314 L HA -0.182 4.162 4.340 0.006 0.000 0.213 314 L C 2.260 179.136 176.870 0.010 0.000 1.072 314 L CA 1.826 56.673 54.840 0.011 0.000 0.755 314 L CB -1.117 40.950 42.059 0.012 0.000 0.889 314 L HN 0.353 nan 8.230 nan 0.000 0.432 315 C N -0.540 118.768 119.300 0.013 0.000 2.425 315 C HA -0.165 4.298 4.460 0.006 0.000 0.277 315 C C 2.665 177.661 174.990 0.010 0.000 1.280 315 C CA 0.987 60.011 59.018 0.011 0.000 1.744 315 C CB -1.150 26.598 27.740 0.014 0.000 1.989 315 C HN 0.652 nan 8.230 nan 0.000 0.491 316 Q N 0.307 120.113 119.800 0.011 0.000 2.096 316 Q HA -0.182 4.162 4.340 0.006 0.000 0.204 316 Q C 2.382 178.386 176.000 0.006 0.000 0.982 316 Q CA 1.512 57.320 55.803 0.009 0.000 0.850 316 Q CB -0.210 28.534 28.738 0.009 0.000 0.901 316 Q HN 0.657 nan 8.270 nan 0.000 0.422 317 R N 0.064 120.568 120.500 0.006 0.000 2.148 317 R HA -0.016 4.328 4.340 0.006 0.000 0.223 317 R C 2.202 178.505 176.300 0.004 0.000 1.088 317 R CA 0.648 56.751 56.100 0.005 0.000 0.985 317 R CB -0.080 30.223 30.300 0.004 0.000 0.880 317 R HN 0.235 nan 8.270 nan 0.000 0.451 318 L N 0.624 121.851 121.223 0.005 0.000 2.044 318 L HA -0.065 4.279 4.340 0.006 0.000 0.205 318 L C 1.112 177.984 176.870 0.005 0.000 1.075 318 L CA 0.886 55.729 54.840 0.005 0.000 0.747 318 L CB -0.280 41.783 42.059 0.006 0.000 0.903 318 L HN 0.150 nan 8.230 nan 0.000 0.435 319 S N 0.789 116.492 115.700 0.005 0.000 3.900 319 S HA 0.229 4.703 4.470 0.006 0.000 0.248 319 S C 0.321 174.924 174.600 0.004 0.000 1.310 319 S CA -0.607 57.596 58.200 0.005 0.000 0.915 319 S CB -0.172 63.031 63.200 0.006 0.000 1.588 319 S HN 0.178 nan 8.310 nan 0.000 0.472 320 R N 0.000 120.502 120.500 0.003 0.000 2.786 320 R HA 0.000 4.344 4.340 0.006 0.000 0.208 320 R CA 0.000 56.102 56.100 0.003 0.000 0.921 320 R CB 0.000 30.302 30.300 0.002 0.000 0.687 320 R HN 0.000 nan 8.270 nan 0.000 0.535