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 2om1_1_k 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.941 174.900 0.069 0.000 0.946 1 G CA 0.000 45.173 45.100 0.122 0.000 0.502 2 I N 1.074 121.593 120.570 -0.084 0.000 2.151 2 I HA -0.190 3.978 4.170 -0.002 0.000 0.243 2 I C 2.439 178.431 176.117 -0.208 0.000 1.080 2 I CA 1.763 62.805 61.300 -0.430 0.000 1.339 2 I CB 0.065 37.561 38.000 -0.839 0.000 1.039 2 I HN 0.337 nan 8.210 nan 0.000 0.409 3 V N 0.709 120.548 119.914 -0.126 0.000 2.307 3 V HA -0.261 3.857 4.120 -0.002 0.000 0.245 3 V C 2.361 178.429 176.094 -0.043 0.000 1.045 3 V CA 2.044 64.297 62.300 -0.079 0.000 1.024 3 V CB -0.764 31.026 31.823 -0.055 0.000 0.651 3 V HN 0.411 nan 8.190 nan 0.000 0.449 4 E N 0.004 120.191 120.200 -0.022 0.000 2.058 4 E HA -0.271 4.077 4.350 -0.002 0.000 0.194 4 E C 2.253 178.858 176.600 0.007 0.000 0.997 4 E CA 1.769 58.169 56.400 -0.001 0.000 0.801 4 E CB -0.326 29.383 29.700 0.014 0.000 0.746 4 E HN 0.643 nan 8.360 nan 0.000 0.450 5 Q N -0.659 119.152 119.800 0.018 0.000 2.046 5 Q HA -0.119 4.220 4.340 -0.002 0.000 0.200 5 Q C 1.414 177.426 176.000 0.020 0.000 0.975 5 Q CA 1.675 57.502 55.803 0.039 0.000 0.836 5 Q CB -0.007 28.790 28.738 0.098 0.000 0.896 5 Q HN 0.370 nan 8.270 nan 0.000 0.428 6 c N -0.862 117.730 118.600 -0.013 0.000 2.926 6 c HA 0.236 4.805 4.570 -0.002 0.000 0.272 6 c C 1.920 175.997 174.090 -0.021 0.000 1.249 6 c CA -0.582 55.736 56.329 -0.019 0.000 1.691 6 c CB -0.441 42.034 42.510 -0.058 0.000 1.983 6 c HN 0.601 nan 8.230 nan 0.000 0.615 7 C N 1.261 120.548 119.300 -0.023 0.000 2.906 7 C HA 0.084 4.543 4.460 -0.002 0.000 0.274 7 C C 2.476 177.462 174.990 -0.008 0.000 1.257 7 C CA 0.939 59.946 59.018 -0.018 0.000 1.695 7 C CB -1.573 26.152 27.740 -0.024 0.000 1.958 7 C HN 0.815 nan 8.230 nan 0.000 0.619 8 T N -2.080 112.473 114.554 -0.002 0.000 3.038 8 T HA 0.123 4.471 4.350 -0.002 0.000 0.244 8 T C 0.626 175.329 174.700 0.005 0.000 1.016 8 T CA 0.552 62.654 62.100 0.002 0.000 1.098 8 T CB -0.036 68.834 68.868 0.004 0.000 0.954 8 T HN 0.436 nan 8.240 nan 0.000 0.469 9 S N 0.764 116.470 115.700 0.009 0.000 2.542 9 S HA 0.694 5.162 4.470 -0.002 0.000 0.293 9 S C -0.537 174.072 174.600 0.015 0.000 1.089 9 S CA -1.139 57.069 58.200 0.013 0.000 0.961 9 S CB 1.139 64.349 63.200 0.017 0.000 1.062 9 S HN 0.354 nan 8.310 nan 0.000 0.483 10 I N 1.720 122.300 120.570 0.015 0.000 2.581 10 I HA 0.096 4.265 4.170 -0.002 0.000 0.285 10 I C -0.009 176.127 176.117 0.031 0.000 1.129 10 I CA -0.339 60.972 61.300 0.018 0.000 1.397 10 I CB -0.356 37.653 38.000 0.016 0.000 1.399 10 I HN 0.569 nan 8.210 nan 0.000 0.537 11 c N 5.825 124.447 118.600 0.037 0.000 2.435 11 c HA 0.277 4.846 4.570 -0.002 0.000 0.375 11 c C 1.153 175.283 174.090 0.067 0.000 1.281 11 c CA -0.718 55.650 56.329 0.064 0.000 1.963 11 c CB -0.070 42.487 42.510 0.079 0.000 2.490 11 c HN 0.897 nan 8.230 nan 0.000 0.557 12 S N 3.602 119.353 115.700 0.085 0.000 2.589 12 S HA 0.208 4.677 4.470 -0.002 0.000 0.265 12 S C 1.037 175.703 174.600 0.111 0.000 1.342 12 S CA -0.503 57.753 58.200 0.092 0.000 1.005 12 S CB 0.339 63.602 63.200 0.106 0.000 0.909 12 S HN 0.648 nan 8.310 nan 0.000 0.555 13 L N 0.155 121.437 121.223 0.099 0.000 2.131 13 L HA -0.108 4.230 4.340 -0.002 0.000 0.210 13 L C 2.366 179.300 176.870 0.107 0.000 1.092 13 L CA 1.763 56.655 54.840 0.087 0.000 0.759 13 L CB -0.717 41.381 42.059 0.066 0.000 0.903 13 L HN 0.863 nan 8.230 nan 0.000 0.435 14 Y N 1.070 121.387 120.300 0.029 0.000 2.128 14 Y HA -0.330 4.218 4.550 -0.003 0.000 0.284 14 Y C 2.769 178.689 175.900 0.034 0.000 1.154 14 Y CA 1.845 59.959 58.100 0.025 0.000 1.149 14 Y CB -0.093 38.376 38.460 0.016 0.000 0.976 14 Y HN 0.172 nan 8.280 nan 0.000 0.505 15 Q N -0.070 119.903 119.800 0.288 0.000 2.124 15 Q HA -0.176 4.162 4.340 -0.002 0.000 0.202 15 Q C 2.271 178.368 176.000 0.161 0.000 0.977 15 Q CA 1.769 57.700 55.803 0.214 0.000 0.850 15 Q CB -0.181 28.682 28.738 0.209 0.000 0.901 15 Q HN 0.537 nan 8.270 nan 0.000 0.429 16 L N 0.528 121.847 121.223 0.160 0.000 2.141 16 L HA -0.171 4.167 4.340 -0.002 0.000 0.209 16 L C 2.377 179.344 176.870 0.161 0.000 1.094 16 L CA 0.939 55.907 54.840 0.213 0.000 0.763 16 L CB -0.368 41.756 42.059 0.107 0.000 0.908 16 L HN 0.303 nan 8.230 nan 0.000 0.437 17 E N 0.746 120.946 120.200 0.001 0.000 2.209 17 E HA -0.239 4.109 4.350 -0.002 0.000 0.196 17 E C 1.608 178.144 176.600 -0.106 0.000 0.993 17 E CA 1.223 57.577 56.400 -0.077 0.000 0.819 17 E CB 0.007 29.593 29.700 -0.191 0.000 0.745 17 E HN 0.572 nan 8.360 nan 0.000 0.477 18 N N -0.814 117.788 118.700 -0.164 0.000 2.364 18 N HA -0.159 4.580 4.740 -0.002 0.000 0.183 18 N C 0.739 176.054 175.510 -0.324 0.000 1.022 18 N CA 0.916 53.800 53.050 -0.277 0.000 0.883 18 N CB -0.050 38.218 38.487 -0.365 0.000 0.965 18 N HN 0.249 nan 8.380 nan 0.000 0.438 19 Y N 0.019 120.293 120.300 -0.044 0.000 2.490 19 Y HA 0.210 4.761 4.550 0.001 0.000 0.281 19 Y C 0.704 176.586 175.900 -0.029 0.000 1.174 19 Y CA -0.741 57.342 58.100 -0.029 0.000 1.295 19 Y CB -0.276 38.172 38.460 -0.020 0.000 1.062 19 Y HN -0.003 nan 8.280 nan 0.000 0.522 20 C N 1.198 120.535 119.300 0.062 0.000 2.657 20 C HA 0.112 4.571 4.460 -0.002 0.000 0.404 20 C C 1.083 176.077 174.990 0.007 0.000 1.291 20 C CA -0.934 58.100 59.018 0.027 0.000 2.218 20 C CB -0.275 27.464 27.740 -0.002 0.000 2.687 20 C HN 0.421 nan 8.230 nan 0.000 0.634 21 N N 0.000 118.705 118.700 0.008 0.000 1.763 21 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 21 N CA 0.000 53.051 53.050 0.001 0.000 0.885 21 N CB 0.000 38.491 38.487 0.006 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667