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 1qiz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.926 174.900 0.044 0.000 0.946 1 G CA 0.000 45.137 45.100 0.061 0.000 0.502 2 I N 0.858 121.392 120.570 -0.059 0.000 2.252 2 I HA -0.041 4.129 4.170 0.001 0.000 0.245 2 I C 2.694 178.723 176.117 -0.147 0.000 1.102 2 I CA 2.127 63.269 61.300 -0.263 0.000 1.385 2 I CB 0.069 37.688 38.000 -0.634 0.000 1.064 2 I HN 0.357 nan 8.210 nan 0.000 0.414 3 V N 0.892 120.747 119.914 -0.098 0.000 2.307 3 V HA -0.226 3.895 4.120 0.001 0.000 0.245 3 V C 2.235 178.310 176.094 -0.032 0.000 1.045 3 V CA 2.153 64.416 62.300 -0.062 0.000 1.024 3 V CB -0.693 31.102 31.823 -0.047 0.000 0.651 3 V HN 0.481 nan 8.190 nan 0.000 0.449 4 E N 0.185 120.376 120.200 -0.015 0.000 2.106 4 E HA -0.281 4.069 4.350 0.001 0.000 0.192 4 E C 2.187 178.792 176.600 0.009 0.000 0.984 4 E CA 1.708 58.108 56.400 -0.000 0.000 0.806 4 E CB -0.192 29.513 29.700 0.009 0.000 0.750 4 E HN 0.868 nan 8.360 nan 0.000 0.458 5 Q N 0.368 120.180 119.800 0.019 0.000 2.079 5 Q HA -0.094 4.246 4.340 0.001 0.000 0.200 5 Q C 1.653 177.666 176.000 0.022 0.000 0.974 5 Q CA 1.753 57.578 55.803 0.037 0.000 0.840 5 Q CB 0.048 28.836 28.738 0.084 0.000 0.898 5 Q HN 0.193 nan 8.270 nan 0.000 0.430 6 c N -0.860 117.735 118.600 -0.008 0.000 3.038 6 c HA 0.347 4.918 4.570 0.001 0.000 0.279 6 c C 1.549 175.629 174.090 -0.018 0.000 1.276 6 c CA -0.657 55.664 56.329 -0.013 0.000 1.697 6 c CB -0.518 41.965 42.510 -0.046 0.000 2.032 6 c HN 0.643 nan 8.230 nan 0.000 0.636 7 C N 1.212 120.500 119.300 -0.019 0.000 2.906 7 C HA 0.079 4.540 4.460 0.001 0.000 0.274 7 C C 2.516 177.503 174.990 -0.006 0.000 1.257 7 C CA 0.927 59.936 59.018 -0.015 0.000 1.695 7 C CB -1.521 26.206 27.740 -0.022 0.000 1.958 7 C HN 0.803 nan 8.230 nan 0.000 0.619 8 T N -1.986 112.568 114.554 -0.000 0.000 3.034 8 T HA 0.142 4.493 4.350 0.001 0.000 0.248 8 T C 0.599 175.304 174.700 0.008 0.000 1.040 8 T CA 0.674 62.776 62.100 0.004 0.000 1.107 8 T CB 0.011 68.883 68.868 0.006 0.000 0.932 8 T HN 0.460 nan 8.240 nan 0.000 0.474 9 S N 0.274 115.981 115.700 0.011 0.000 2.588 9 S HA 0.679 5.149 4.470 0.001 0.000 0.275 9 S C -0.816 173.795 174.600 0.018 0.000 1.130 9 S CA -1.160 57.050 58.200 0.016 0.000 0.855 9 S CB 1.066 64.278 63.200 0.021 0.000 1.116 9 S HN 0.301 nan 8.310 nan 0.000 0.472 10 I N 1.726 122.308 120.570 0.020 0.000 2.505 10 I HA 0.136 4.306 4.170 0.001 0.000 0.287 10 I C 0.091 176.230 176.117 0.036 0.000 1.104 10 I CA -0.274 61.039 61.300 0.022 0.000 1.387 10 I CB -0.199 37.813 38.000 0.020 0.000 1.404 10 I HN 0.595 nan 8.210 nan 0.000 0.528 11 c N 5.479 124.103 118.600 0.039 0.000 2.536 11 c HA 0.332 4.903 4.570 0.001 0.000 0.396 11 c C 1.109 175.242 174.090 0.071 0.000 1.279 11 c CA -0.577 55.791 56.329 0.065 0.000 2.148 11 c CB 0.395 42.947 42.510 0.069 0.000 2.584 11 c HN 0.889 nan 8.230 nan 0.000 0.579 12 S N 2.728 118.489 115.700 0.103 0.000 2.655 12 S HA 0.380 4.850 4.470 0.001 0.000 0.265 12 S C 0.745 175.417 174.600 0.120 0.000 1.240 12 S CA -0.525 57.741 58.200 0.111 0.000 0.986 12 S CB 0.326 63.614 63.200 0.147 0.000 0.985 12 S HN 0.600 nan 8.310 nan 0.000 0.562 13 L N 0.087 121.378 121.223 0.113 0.000 2.291 13 L HA 0.029 4.369 4.340 0.001 0.000 0.214 13 L C 2.325 179.261 176.870 0.110 0.000 1.120 13 L CA 1.041 55.937 54.840 0.094 0.000 0.799 13 L CB -0.753 41.351 42.059 0.074 0.000 0.925 13 L HN 0.862 nan 8.230 nan 0.000 0.446 14 Y N 1.182 121.500 120.300 0.029 0.000 2.165 14 Y HA -0.293 4.257 4.550 -0.000 0.000 0.286 14 Y C 2.555 178.474 175.900 0.032 0.000 1.155 14 Y CA 1.720 59.834 58.100 0.023 0.000 1.164 14 Y CB -0.134 38.336 38.460 0.016 0.000 0.978 14 Y HN 0.205 nan 8.280 nan 0.000 0.513 15 Q N -0.281 119.547 119.800 0.046 0.000 2.187 15 Q HA -0.063 4.278 4.340 0.001 0.000 0.199 15 Q C 2.198 178.232 176.000 0.057 0.000 0.957 15 Q CA 1.389 57.188 55.803 -0.008 0.000 0.857 15 Q CB -0.042 28.780 28.738 0.141 0.000 0.929 15 Q HN 0.515 nan 8.270 nan 0.000 0.453 16 L N 0.393 121.673 121.223 0.095 0.000 2.217 16 L HA -0.108 4.232 4.340 0.001 0.000 0.211 16 L C 2.173 179.132 176.870 0.148 0.000 1.107 16 L CA 0.747 55.696 54.840 0.181 0.000 0.783 16 L CB -0.217 41.896 42.059 0.091 0.000 0.919 16 L HN 0.202 nan 8.230 nan 0.000 0.442 17 E N 0.621 120.819 120.200 -0.003 0.000 2.265 17 E HA -0.233 4.117 4.350 0.001 0.000 0.196 17 E C 1.613 178.145 176.600 -0.113 0.000 0.996 17 E CA 0.796 57.163 56.400 -0.054 0.000 0.832 17 E CB 0.085 29.723 29.700 -0.104 0.000 0.756 17 E HN 0.346 nan 8.360 nan 0.000 0.491 18 N N -1.020 117.546 118.700 -0.224 0.000 2.573 18 N HA -0.102 4.638 4.740 0.001 0.000 0.187 18 N C 0.136 175.380 175.510 -0.443 0.000 1.107 18 N CA 0.702 53.531 53.050 -0.367 0.000 0.918 18 N CB 0.117 38.298 38.487 -0.509 0.000 0.966 18 N HN 0.281 nan 8.380 nan 0.000 0.448 19 Y N -1.322 118.940 120.300 -0.062 0.000 2.449 19 Y HA 0.304 4.854 4.550 0.001 0.000 0.254 19 Y C 0.613 176.493 175.900 -0.034 0.000 1.140 19 Y CA -0.707 57.368 58.100 -0.041 0.000 1.272 19 Y CB -0.099 38.341 38.460 -0.034 0.000 1.114 19 Y HN -0.087 nan 8.280 nan 0.000 0.525 20 C N 3.365 122.706 119.300 0.069 0.000 2.593 20 C HA 0.140 4.600 4.460 0.001 0.000 0.409 20 C C 0.901 175.897 174.990 0.011 0.000 1.304 20 C CA -1.107 57.933 59.018 0.037 0.000 2.007 20 C CB -1.025 26.724 27.740 0.015 0.000 2.614 20 C HN 0.505 nan 8.230 nan 0.000 0.585 21 N N 0.000 118.708 118.700 0.014 0.000 1.763 21 N HA 0.000 4.740 4.740 0.001 0.000 0.220 21 N CA 0.000 53.052 53.050 0.003 0.000 0.885 21 N CB 0.000 38.491 38.487 0.007 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667