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 1dei_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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.863 174.900 -0.062 0.000 0.946 1 G CA 0.000 45.116 45.100 0.027 0.000 0.502 2 I N 0.425 120.827 120.570 -0.281 0.000 2.335 2 I HA -0.136 4.035 4.170 0.003 0.000 0.251 2 I C 2.487 178.437 176.117 -0.278 0.000 1.129 2 I CA 1.481 62.433 61.300 -0.579 0.000 1.402 2 I CB -0.069 37.368 38.000 -0.939 0.000 1.069 2 I HN 0.205 nan 8.210 nan 0.000 0.424 3 V N 0.866 120.677 119.914 -0.172 0.000 2.343 3 V HA -0.305 3.816 4.120 0.003 0.000 0.247 3 V C 2.405 178.455 176.094 -0.073 0.000 1.051 3 V CA 2.318 64.554 62.300 -0.107 0.000 1.036 3 V CB -0.680 31.097 31.823 -0.076 0.000 0.654 3 V HN 0.538 nan 8.190 nan 0.000 0.451 4 E N -0.515 119.654 120.200 -0.053 0.000 2.110 4 E HA -0.244 4.107 4.350 0.003 0.000 0.193 4 E C 2.266 178.853 176.600 -0.021 0.000 0.988 4 E CA 1.199 57.583 56.400 -0.026 0.000 0.804 4 E CB 0.031 29.726 29.700 -0.008 0.000 0.745 4 E HN 0.553 nan 8.360 nan 0.000 0.458 5 Q N -0.685 119.103 119.800 -0.021 0.000 2.163 5 Q HA -0.030 4.311 4.340 0.003 0.000 0.198 5 Q C 2.060 178.049 176.000 -0.018 0.000 0.954 5 Q CA 1.029 56.835 55.803 0.005 0.000 0.851 5 Q CB 0.214 28.996 28.738 0.074 0.000 0.928 5 Q HN 0.412 nan 8.270 nan 0.000 0.459 6 c N -1.426 117.140 118.600 -0.056 0.000 3.097 6 c HA 0.210 4.782 4.570 0.003 0.000 0.335 6 c C 2.532 176.591 174.090 -0.052 0.000 1.283 6 c CA -0.602 55.693 56.329 -0.056 0.000 1.778 6 c CB -0.419 42.039 42.510 -0.087 0.000 2.365 6 c HN 0.628 nan 8.230 nan 0.000 0.627 7 C N 0.617 119.883 119.300 -0.057 0.000 2.519 7 C HA 0.047 4.508 4.460 0.003 0.000 0.297 7 C C 2.866 177.837 174.990 -0.031 0.000 1.414 7 C CA 1.545 60.536 59.018 -0.045 0.000 1.893 7 C CB -0.971 26.738 27.740 -0.052 0.000 2.134 7 C HN 0.553 nan 8.230 nan 0.000 0.580 8 T N 1.074 115.611 114.554 -0.030 0.000 2.708 8 T HA 0.007 4.359 4.350 0.003 0.000 0.266 8 T C 0.986 175.677 174.700 -0.015 0.000 1.037 8 T CA 1.478 63.566 62.100 -0.020 0.000 1.146 8 T CB -0.207 68.651 68.868 -0.018 0.000 0.865 8 T HN 0.545 nan 8.240 nan 0.000 0.435 9 S N -0.365 115.325 115.700 -0.015 0.000 2.747 9 S HA 0.618 5.090 4.470 0.003 0.000 0.300 9 S C -0.184 174.408 174.600 -0.014 0.000 1.121 9 S CA -0.771 57.423 58.200 -0.011 0.000 0.995 9 S CB 1.167 64.363 63.200 -0.006 0.000 1.113 9 S HN 0.203 nan 8.310 nan 0.000 0.547 10 I N 1.598 122.162 120.570 -0.010 0.000 2.396 10 I HA 0.341 4.513 4.170 0.003 0.000 0.292 10 I C 0.156 176.263 176.117 -0.016 0.000 0.999 10 I CA -0.458 60.834 61.300 -0.012 0.000 1.310 10 I CB 0.702 38.697 38.000 -0.007 0.000 1.404 10 I HN 0.682 nan 8.210 nan 0.000 0.496 11 c N 3.151 121.737 118.600 -0.023 0.000 2.562 11 c HA 0.826 5.398 4.570 0.003 0.000 0.332 11 c C 0.600 174.659 174.090 -0.052 0.000 1.201 11 c CA -0.749 55.555 56.329 -0.041 0.000 1.803 11 c CB 1.021 43.514 42.510 -0.028 0.000 2.328 11 c HN 0.831 nan 8.230 nan 0.000 0.500 12 S N 1.591 117.229 115.700 -0.104 0.000 2.655 12 S HA 0.288 4.760 4.470 0.003 0.000 0.265 12 S C 0.858 175.410 174.600 -0.080 0.000 1.240 12 S CA -0.667 57.487 58.200 -0.076 0.000 0.986 12 S CB 0.485 63.642 63.200 -0.072 0.000 0.985 12 S HN 0.969 nan 8.310 nan 0.000 0.562 13 L N 0.577 121.800 121.223 -0.001 0.000 2.046 13 L HA -0.107 4.235 4.340 0.003 0.000 0.208 13 L C 2.522 179.407 176.870 0.025 0.000 1.077 13 L CA 2.055 56.910 54.840 0.024 0.000 0.747 13 L CB -0.578 41.517 42.059 0.059 0.000 0.896 13 L HN 1.010 nan 8.230 nan 0.000 0.432 14 Y N -0.550 119.760 120.300 0.017 0.000 2.314 14 Y HA -0.161 4.390 4.550 0.001 0.000 0.293 14 Y C 2.386 178.285 175.900 -0.001 0.000 1.129 14 Y CA 0.882 58.985 58.100 0.005 0.000 1.201 14 Y CB -0.783 37.674 38.460 -0.004 0.000 0.999 14 Y HN 0.186 nan 8.280 nan 0.000 0.541 15 Q N 0.568 119.903 119.800 -0.775 0.000 2.050 15 Q HA -0.132 4.210 4.340 0.003 0.000 0.202 15 Q C 2.391 178.319 176.000 -0.120 0.000 0.980 15 Q CA 1.747 57.239 55.803 -0.519 0.000 0.840 15 Q CB -0.234 28.257 28.738 -0.411 0.000 0.898 15 Q HN 0.585 nan 8.270 nan 0.000 0.424 16 L N 0.807 122.034 121.223 0.007 0.000 2.046 16 L HA -0.225 4.117 4.340 0.003 0.000 0.208 16 L C 1.981 178.939 176.870 0.147 0.000 1.077 16 L CA 1.444 56.389 54.840 0.175 0.000 0.747 16 L CB -0.216 41.888 42.059 0.073 0.000 0.896 16 L HN 0.341 nan 8.230 nan 0.000 0.432 17 E N -0.479 119.751 120.200 0.050 0.000 2.204 17 E HA -0.232 4.119 4.350 0.003 0.000 0.195 17 E C 1.604 178.210 176.600 0.010 0.000 0.990 17 E CA 0.750 57.178 56.400 0.047 0.000 0.821 17 E CB -0.027 29.708 29.700 0.059 0.000 0.750 17 E HN 0.415 nan 8.360 nan 0.000 0.477 18 N N -0.187 118.468 118.700 -0.076 0.000 2.396 18 N HA -0.098 4.644 4.740 0.003 0.000 0.180 18 N C 0.803 176.166 175.510 -0.245 0.000 1.028 18 N CA 0.709 53.656 53.050 -0.172 0.000 0.893 18 N CB 0.033 38.365 38.487 -0.258 0.000 0.967 18 N HN 0.230 nan 8.380 nan 0.000 0.440 19 Y N -0.125 120.169 120.300 -0.009 0.000 2.578 19 Y HA 0.106 4.657 4.550 0.002 0.000 0.297 19 Y C 0.882 176.780 175.900 -0.003 0.000 1.176 19 Y CA -0.446 57.648 58.100 -0.009 0.000 1.315 19 Y CB -0.400 38.050 38.460 -0.018 0.000 1.031 19 Y HN -0.065 nan 8.280 nan 0.000 0.524 20 C N 3.115 122.474 119.300 0.097 0.000 2.593 20 C HA 0.253 4.715 4.460 0.003 0.000 0.409 20 C C 0.678 175.695 174.990 0.045 0.000 1.304 20 C CA -0.957 58.103 59.018 0.069 0.000 2.007 20 C CB -1.024 26.745 27.740 0.047 0.000 2.614 20 C HN 0.502 nan 8.230 nan 0.000 0.585 21 N N 0.000 118.726 118.700 0.044 0.000 1.763 21 N HA 0.000 4.742 4.740 0.003 0.000 0.220 21 N CA 0.000 53.069 53.050 0.032 0.000 0.885 21 N CB 0.000 38.510 38.487 0.038 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667