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 1os3_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 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.968 174.900 0.114 0.000 0.946 1 G CA 0.000 45.155 45.100 0.092 0.000 0.502 2 I N 0.106 120.774 120.570 0.163 0.000 2.185 2 I HA -0.237 3.928 4.170 -0.008 0.000 0.246 2 I C 2.798 179.021 176.117 0.177 0.000 1.088 2 I CA 1.317 62.725 61.300 0.180 0.000 1.347 2 I CB -0.350 37.783 38.000 0.221 0.000 1.041 2 I HN 0.278 nan 8.210 nan 0.000 0.415 3 V N 0.646 120.667 119.914 0.180 0.000 2.255 3 V HA -0.291 3.824 4.120 -0.008 0.000 0.247 3 V C 2.432 178.536 176.094 0.016 0.000 1.051 3 V CA 2.111 64.421 62.300 0.016 0.000 1.018 3 V CB -0.650 31.100 31.823 -0.122 0.000 0.641 3 V HN 0.387 nan 8.190 nan 0.000 0.445 4 E N -0.122 120.096 120.200 0.029 0.000 2.085 4 E HA -0.259 4.087 4.350 -0.008 0.000 0.194 4 E C 2.191 178.806 176.600 0.025 0.000 0.994 4 E CA 1.504 57.916 56.400 0.020 0.000 0.801 4 E CB -0.427 29.288 29.700 0.023 0.000 0.743 4 E HN 0.677 nan 8.360 nan 0.000 0.453 5 Q N -0.121 119.703 119.800 0.041 0.000 2.096 5 Q HA -0.203 4.132 4.340 -0.008 0.000 0.204 5 Q C 1.923 177.943 176.000 0.034 0.000 0.982 5 Q CA 1.850 57.676 55.803 0.038 0.000 0.850 5 Q CB -0.209 28.558 28.738 0.049 0.000 0.901 5 Q HN 0.376 nan 8.270 nan 0.000 0.422 6 c N -0.476 118.147 118.600 0.038 0.000 2.411 6 c HA -0.144 4.421 4.570 -0.008 0.000 0.279 6 c C 2.960 177.060 174.090 0.016 0.000 1.288 6 c CA 0.674 57.020 56.329 0.030 0.000 1.764 6 c CB -1.224 41.303 42.510 0.028 0.000 1.974 6 c HN 0.759 nan 8.230 nan 0.000 0.498 7 C N 1.081 120.387 119.300 0.011 0.000 2.564 7 C HA -0.024 4.431 4.460 -0.008 0.000 0.281 7 C C 3.170 178.164 174.990 0.007 0.000 1.314 7 C CA 1.783 60.803 59.018 0.004 0.000 1.706 7 C CB -1.343 26.395 27.740 -0.002 0.000 2.109 7 C HN 0.727 nan 8.230 nan 0.000 0.502 8 T N -1.800 112.760 114.554 0.009 0.000 2.857 8 T HA -0.006 4.339 4.350 -0.008 0.000 0.266 8 T C 1.522 176.228 174.700 0.011 0.000 1.048 8 T CA 1.961 64.067 62.100 0.009 0.000 1.139 8 T CB -0.296 68.578 68.868 0.010 0.000 0.874 8 T HN 0.519 nan 8.240 nan 0.000 0.455 9 S N 0.587 116.296 115.700 0.015 0.000 3.853 9 S HA 0.711 5.176 4.470 -0.008 0.000 0.186 9 S C -0.429 174.182 174.600 0.018 0.000 0.956 9 S CA -0.200 58.010 58.200 0.016 0.000 1.468 9 S CB 0.192 63.403 63.200 0.018 0.000 0.854 9 S HN 0.686 nan 8.310 nan 0.000 0.807 10 I N -0.075 120.508 120.570 0.023 0.000 3.093 10 I HA 0.779 4.944 4.170 -0.008 0.000 0.308 10 I C -1.141 174.997 176.117 0.035 0.000 1.303 10 I CA -1.217 60.099 61.300 0.026 0.000 0.975 10 I CB 1.767 39.782 38.000 0.024 0.000 1.286 10 I HN 0.799 nan 8.210 nan 0.000 0.459 11 c N 0.903 119.527 118.600 0.040 0.000 3.288 11 c HA 0.896 5.461 4.570 -0.008 0.000 0.318 11 c C -0.026 174.100 174.090 0.059 0.000 1.356 11 c CA -0.130 56.231 56.329 0.054 0.000 1.359 11 c CB 1.129 43.677 42.510 0.063 0.000 1.688 11 c HN 1.148 nan 8.230 nan 0.000 0.467 12 S N 0.804 116.552 115.700 0.080 0.000 2.690 12 S HA 0.601 5.066 4.470 -0.008 0.000 0.291 12 S C 0.625 175.261 174.600 0.059 0.000 1.138 12 S CA -0.860 57.402 58.200 0.103 0.000 1.013 12 S CB 0.924 64.243 63.200 0.197 0.000 1.053 12 S HN 0.866 nan 8.310 nan 0.000 0.539 13 L N 0.040 121.246 121.223 -0.028 0.000 2.201 13 L HA -0.070 4.265 4.340 -0.008 0.000 0.212 13 L C 1.892 178.640 176.870 -0.203 0.000 1.105 13 L CA 1.203 55.952 54.840 -0.151 0.000 0.775 13 L CB -0.710 41.186 42.059 -0.272 0.000 0.913 13 L HN 0.736 nan 8.230 nan 0.000 0.440 14 Y N 0.315 120.623 120.300 0.014 0.000 2.200 14 Y HA -0.234 4.314 4.550 -0.003 0.000 0.290 14 Y C 2.791 178.690 175.900 -0.003 0.000 1.137 14 Y CA 1.166 59.268 58.100 0.004 0.000 1.163 14 Y CB -0.456 38.004 38.460 -0.001 0.000 0.988 14 Y HN 0.178 nan 8.280 nan 0.000 0.518 15 Q N -0.143 119.742 119.800 0.141 0.000 2.170 15 Q HA -0.154 4.181 4.340 -0.008 0.000 0.203 15 Q C 2.159 178.181 176.000 0.036 0.000 0.976 15 Q CA 1.300 57.142 55.803 0.065 0.000 0.858 15 Q CB -0.279 28.501 28.738 0.070 0.000 0.907 15 Q HN 0.516 nan 8.270 nan 0.000 0.433 16 L N 0.561 121.832 121.223 0.079 0.000 2.201 16 L HA -0.154 4.182 4.340 -0.008 0.000 0.212 16 L C 1.978 178.910 176.870 0.102 0.000 1.105 16 L CA 0.853 55.784 54.840 0.152 0.000 0.775 16 L CB -0.312 41.809 42.059 0.103 0.000 0.913 16 L HN 0.265 nan 8.230 nan 0.000 0.440 17 E N 0.153 120.368 120.200 0.025 0.000 2.333 17 E HA -0.185 4.160 4.350 -0.008 0.000 0.198 17 E C 1.638 178.230 176.600 -0.014 0.000 1.007 17 E CA 0.444 56.850 56.400 0.011 0.000 0.845 17 E CB -0.045 29.660 29.700 0.009 0.000 0.766 17 E HN 0.512 nan 8.360 nan 0.000 0.507 18 N N 0.034 118.679 118.700 -0.091 0.000 2.289 18 N HA -0.147 4.589 4.740 -0.008 0.000 0.184 18 N C 1.023 176.385 175.510 -0.248 0.000 1.016 18 N CA 1.014 53.934 53.050 -0.216 0.000 0.872 18 N CB -0.038 38.222 38.487 -0.379 0.000 0.973 18 N HN 0.307 nan 8.380 nan 0.000 0.433 19 Y N 0.432 120.735 120.300 0.005 0.000 2.511 19 Y HA 0.143 4.690 4.550 -0.004 0.000 0.279 19 Y C 1.235 177.134 175.900 -0.001 0.000 1.157 19 Y CA -0.688 57.413 58.100 0.001 0.000 1.300 19 Y CB -0.270 38.189 38.460 -0.001 0.000 1.052 19 Y HN -0.072 nan 8.280 nan 0.000 0.529 20 C N 1.693 121.059 119.300 0.110 0.000 2.656 20 C HA 0.093 4.548 4.460 -0.008 0.000 0.391 20 C C 0.977 175.995 174.990 0.048 0.000 1.300 20 C CA -1.041 58.018 59.018 0.068 0.000 2.302 20 C CB -0.171 27.592 27.740 0.038 0.000 2.655 20 C HN 0.391 nan 8.230 nan 0.000 0.656 21 N N 0.000 118.723 118.700 0.038 0.000 1.763 21 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 21 N CA 0.000 53.067 53.050 0.028 0.000 0.885 21 N CB 0.000 38.501 38.487 0.023 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667