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 1t0j_1_C DATA FIRST_RESID 428 DATA SEQUENCE QQLEEDLKGY LDWITQ 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 428 Q HA 0.000 nan 4.340 nan 0.000 0.214 428 Q C 0.000 176.007 176.000 0.012 0.000 1.003 428 Q CA 0.000 55.809 55.803 0.011 0.000 1.022 428 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 429 Q N 1.674 121.482 119.800 0.014 0.000 2.079 429 Q HA 0.108 4.452 4.340 0.006 0.000 0.200 429 Q C 1.986 178.001 176.000 0.025 0.000 0.974 429 Q CA 1.465 57.278 55.803 0.017 0.000 0.840 429 Q CB -0.228 28.521 28.738 0.018 0.000 0.898 429 Q HN 0.420 nan 8.270 nan 0.000 0.430 430 L N 0.149 121.389 121.223 0.029 0.000 2.127 430 L HA -0.180 4.163 4.340 0.006 0.000 0.211 430 L C 2.119 179.014 176.870 0.041 0.000 1.089 430 L CA 1.442 56.307 54.840 0.041 0.000 0.757 430 L CB -0.334 41.745 42.059 0.033 0.000 0.899 430 L HN 0.256 nan 8.230 nan 0.000 0.434 431 E N -0.389 119.827 120.200 0.028 0.000 2.158 431 E HA -0.145 4.209 4.350 0.006 0.000 0.191 431 E C 2.177 178.790 176.600 0.022 0.000 0.982 431 E CA 0.540 56.955 56.400 0.025 0.000 0.823 431 E CB 0.168 29.879 29.700 0.018 0.000 0.766 431 E HN 0.273 nan 8.360 nan 0.000 0.468 432 E N 0.714 120.922 120.200 0.013 0.000 2.107 432 E HA -0.142 4.211 4.350 0.006 0.000 0.191 432 E C 1.422 178.012 176.600 -0.018 0.000 0.982 432 E CA 0.743 57.141 56.400 -0.003 0.000 0.809 432 E CB -0.180 29.515 29.700 -0.008 0.000 0.756 432 E HN 0.273 nan 8.360 nan 0.000 0.459 433 D N 0.876 121.278 120.400 0.002 0.000 2.103 433 D HA -0.185 4.458 4.640 0.006 0.000 0.190 433 D C 2.078 178.419 176.300 0.068 0.000 0.997 433 D CA 0.755 54.760 54.000 0.008 0.000 0.833 433 D CB -0.439 40.444 40.800 0.138 0.000 0.961 433 D HN 0.082 nan 8.370 nan 0.000 0.447 434 L N 1.092 122.390 121.223 0.126 0.000 2.012 434 L HA -0.201 4.143 4.340 0.006 0.000 0.210 434 L C 2.020 178.949 176.870 0.097 0.000 1.073 434 L CA 1.874 56.799 54.840 0.142 0.000 0.748 434 L CB -0.296 41.813 42.059 0.084 0.000 0.891 434 L HN -0.060 nan 8.230 nan 0.000 0.431 435 K N -0.908 119.520 120.400 0.047 0.000 2.063 435 K HA -0.125 4.199 4.320 0.006 0.000 0.208 435 K C 2.013 178.626 176.600 0.023 0.000 1.048 435 K CA 1.213 57.519 56.287 0.033 0.000 0.928 435 K CB -0.746 31.763 32.500 0.014 0.000 0.713 435 K HN 0.561 nan 8.250 nan 0.000 0.442 436 G N 0.436 109.210 108.800 -0.043 0.000 2.459 436 G HA2 -0.252 3.711 3.960 0.006 0.000 0.217 436 G HA3 -0.252 3.711 3.960 0.006 0.000 0.217 436 G C 1.280 176.182 174.900 0.003 0.000 1.183 436 G CA 0.871 45.911 45.100 -0.099 0.000 0.776 436 G HN 0.300 nan 8.290 nan 0.000 0.552 437 Y N 0.360 120.737 120.300 0.129 0.000 2.314 437 Y HA 0.076 4.628 4.550 0.005 0.000 0.293 437 Y C 2.801 178.746 175.900 0.075 0.000 1.129 437 Y CA 0.195 58.344 58.100 0.081 0.000 1.201 437 Y CB -0.129 38.290 38.460 -0.069 0.000 0.999 437 Y HN 0.060 nan 8.280 nan 0.000 0.541 438 L N -0.198 121.143 121.223 0.195 0.000 2.012 438 L HA -0.270 4.074 4.340 0.006 0.000 0.210 438 L C 1.835 178.789 176.870 0.140 0.000 1.073 438 L CA 1.355 56.272 54.840 0.129 0.000 0.748 438 L CB -0.490 41.620 42.059 0.085 0.000 0.891 438 L HN 0.209 nan 8.230 nan 0.000 0.431 439 D N -0.929 119.553 120.400 0.137 0.000 2.117 439 D HA -0.231 4.412 4.640 0.006 0.000 0.197 439 D C 1.723 178.140 176.300 0.195 0.000 0.987 439 D CA 0.815 54.888 54.000 0.122 0.000 0.829 439 D CB -0.278 40.567 40.800 0.074 0.000 0.961 439 D HN 0.389 nan 8.370 nan 0.000 0.460 440 W N 1.708 123.030 121.300 0.038 0.000 2.333 440 W HA -0.128 4.533 4.660 0.001 0.000 0.316 440 W C 2.079 178.632 176.519 0.056 0.000 1.215 440 W CA 0.855 58.233 57.345 0.056 0.000 1.278 440 W CB -0.928 28.602 29.460 0.116 0.000 1.154 440 W HN -0.037 nan 8.180 nan 0.000 0.486 441 I N 0.367 121.154 120.570 0.363 0.000 2.163 441 I HA -0.376 3.798 4.170 0.006 0.000 0.243 441 I C 2.411 178.619 176.117 0.151 0.000 1.085 441 I CA 2.015 63.433 61.300 0.197 0.000 1.347 441 I CB -0.958 37.097 38.000 0.090 0.000 1.044 441 I HN -0.119 nan 8.210 nan 0.000 0.408 442 T N 0.399 115.030 114.554 0.130 0.000 2.699 442 T HA -0.200 4.154 4.350 0.006 0.000 0.268 442 T C 1.011 175.761 174.700 0.083 0.000 1.036 442 T CA 1.089 63.242 62.100 0.089 0.000 1.147 442 T CB -0.229 68.683 68.868 0.073 0.000 0.862 442 T HN 0.393 nan 8.240 nan 0.000 0.446 443 Q N 0.000 119.860 119.800 0.100 0.000 2.315 443 Q HA 0.000 4.343 4.340 0.006 0.000 0.214 443 Q CA 0.000 55.844 55.803 0.069 0.000 1.022 443 Q CB 0.000 28.757 28.738 0.031 0.000 1.108 443 Q HN 0.000 nan 8.270 nan 0.000 0.481