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 1thr_1_I DATA FIRST_RESID 50 DATA SEQUENCE SDFEEFSLDD IEQ 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 50 S HA 0.000 nan 4.470 nan 0.000 0.327 50 S C 0.000 174.710 174.600 0.183 0.000 1.055 50 S CA 0.000 58.279 58.200 0.131 0.000 1.107 50 S CB 0.000 63.268 63.200 0.114 0.000 0.593 51 D N 1.144 121.580 120.400 0.059 0.000 4.271 51 D HA -0.236 4.414 4.640 0.016 0.000 0.214 51 D C -0.190 176.016 176.300 -0.158 0.000 1.148 51 D CA 2.500 56.459 54.000 -0.068 0.000 2.322 51 D CB -1.844 38.944 40.800 -0.019 0.000 1.183 51 D HN 0.712 nan 8.370 nan 0.000 0.405 52 F N 2.173 122.139 119.950 0.026 0.000 2.578 52 F HA 0.205 4.740 4.527 0.014 0.000 0.376 52 F C 1.283 177.106 175.800 0.039 0.000 1.085 52 F CA 0.664 58.691 58.000 0.045 0.000 1.260 52 F CB 0.428 39.465 39.000 0.061 0.000 1.095 52 F HN 0.032 nan 8.300 nan 0.000 0.573 53 E N 4.201 124.510 120.200 0.183 0.000 2.313 53 E HA 0.097 4.457 4.350 0.016 0.000 0.276 53 E C -0.332 176.376 176.600 0.180 0.000 1.031 53 E CA -0.726 55.754 56.400 0.134 0.000 0.857 53 E CB 0.605 30.365 29.700 0.100 0.000 1.040 53 E HN 0.722 nan 8.360 nan 0.000 0.408 54 E N 3.822 124.070 120.200 0.081 0.000 2.383 54 E HA 0.192 4.551 4.350 0.016 0.000 0.264 54 E C -0.835 175.806 176.600 0.069 0.000 1.050 54 E CA -0.452 55.932 56.400 -0.027 0.000 0.896 54 E CB 0.403 30.053 29.700 -0.083 0.000 0.982 54 E HN 0.367 nan 8.360 nan 0.000 0.424 55 F N -0.027 119.944 119.950 0.036 0.000 2.603 55 F HA 0.569 5.098 4.527 0.002 0.000 0.317 55 F C -0.370 175.440 175.800 0.016 0.000 1.066 55 F CA -1.373 56.642 58.000 0.026 0.000 0.941 55 F CB 1.430 40.446 39.000 0.027 0.000 1.291 55 F HN 0.451 nan 8.300 nan 0.000 0.472 56 S N 1.152 116.977 115.700 0.209 0.000 2.646 56 S HA 0.373 4.853 4.470 0.016 0.000 0.276 56 S C 0.438 175.159 174.600 0.202 0.000 1.222 56 S CA -0.620 57.642 58.200 0.103 0.000 1.014 56 S CB 1.324 64.567 63.200 0.071 0.000 0.991 56 S HN 1.008 nan 8.310 nan 0.000 0.533 57 L N 1.898 123.180 121.223 0.098 0.000 2.622 57 L HA 0.361 4.711 4.340 0.016 0.000 0.233 57 L C 0.723 177.649 176.870 0.093 0.000 1.156 57 L CA 1.513 56.418 54.840 0.109 0.000 0.866 57 L CB -0.507 41.582 42.059 0.050 0.000 0.980 57 L HN 0.635 nan 8.230 nan 0.000 0.448 58 D N -0.966 119.489 120.400 0.092 0.000 2.369 58 D HA 0.018 4.668 4.640 0.016 0.000 0.211 58 D C 0.882 177.224 176.300 0.069 0.000 1.077 58 D CA 0.365 54.403 54.000 0.064 0.000 0.842 58 D CB 0.319 41.147 40.800 0.047 0.000 0.947 58 D HN 0.374 nan 8.370 nan 0.000 0.509 59 D N -0.538 119.926 120.400 0.107 0.000 2.367 59 D HA 0.126 4.775 4.640 0.016 0.000 0.207 59 D C 1.092 177.404 176.300 0.021 0.000 1.034 59 D CA -0.005 54.040 54.000 0.076 0.000 0.861 59 D CB 0.974 41.863 40.800 0.149 0.000 0.943 59 D HN 0.255 nan 8.370 nan 0.000 0.515 60 I N 0.585 121.188 120.570 0.056 0.000 3.322 60 I HA -0.021 4.159 4.170 0.016 0.000 0.296 60 I C 0.799 176.920 176.117 0.006 0.000 1.101 60 I CA -0.575 60.741 61.300 0.026 0.000 1.166 60 I CB 0.172 38.223 38.000 0.085 0.000 1.475 60 I HN -0.067 nan 8.210 nan 0.000 0.665 61 E N 2.435 122.634 120.200 -0.002 0.000 2.272 61 E HA -0.282 4.077 4.350 0.016 0.000 0.160 61 E C -0.594 176.000 176.600 -0.011 0.000 1.627 61 E CA 0.434 56.831 56.400 -0.005 0.000 0.641 61 E CB -0.385 29.317 29.700 0.003 0.000 1.060 61 E HN 0.525 nan 8.360 nan 0.000 0.324 62 Q N 0.000 119.786 119.800 -0.023 0.000 0.000 62 Q HA 0.000 4.350 4.340 0.016 0.000 0.000 62 Q CA 0.000 55.789 55.803 -0.024 0.000 0.000 62 Q CB 0.000 28.729 28.738 -0.014 0.000 0.000 62 Q HN 0.000 nan 8.270 nan 0.000 0.000