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 2om0_1_Q 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 -0.000 0.000 0.244 1 G C 0.000 174.925 174.900 0.042 0.000 0.946 1 G CA 0.000 45.134 45.100 0.056 0.000 0.502 2 I N 0.356 120.898 120.570 -0.048 0.000 2.264 2 I HA -0.164 4.006 4.170 -0.000 0.000 0.248 2 I C 2.289 178.326 176.117 -0.132 0.000 1.111 2 I CA 1.613 62.767 61.300 -0.243 0.000 1.382 2 I CB -0.002 37.571 38.000 -0.712 0.000 1.060 2 I HN 0.278 nan 8.210 nan 0.000 0.418 3 V N 1.036 120.895 119.914 -0.091 0.000 2.307 3 V HA -0.254 3.865 4.120 -0.000 0.000 0.245 3 V C 2.354 178.432 176.094 -0.027 0.000 1.045 3 V CA 2.069 64.333 62.300 -0.059 0.000 1.024 3 V CB -0.707 31.087 31.823 -0.047 0.000 0.651 3 V HN 0.418 nan 8.190 nan 0.000 0.449 4 E N -0.273 119.921 120.200 -0.010 0.000 2.106 4 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 4 E C 2.323 178.933 176.600 0.016 0.000 0.984 4 E CA 0.860 57.263 56.400 0.006 0.000 0.806 4 E CB -0.268 29.441 29.700 0.014 0.000 0.750 4 E HN 0.514 nan 8.360 nan 0.000 0.458 5 Q N -0.935 118.882 119.800 0.029 0.000 2.083 5 Q HA -0.008 4.332 4.340 -0.000 0.000 0.198 5 Q C 1.692 177.712 176.000 0.032 0.000 0.969 5 Q CA 1.079 56.912 55.803 0.050 0.000 0.838 5 Q CB -0.095 28.709 28.738 0.109 0.000 0.900 5 Q HN 0.351 nan 8.270 nan 0.000 0.436 6 c N -1.580 117.024 118.600 0.005 0.000 3.336 6 c HA 0.235 4.805 4.570 -0.000 0.000 0.291 6 c C 2.071 176.152 174.090 -0.015 0.000 1.363 6 c CA -0.706 55.621 56.329 -0.004 0.000 1.737 6 c CB -0.332 42.163 42.510 -0.025 0.000 2.274 6 c HN 0.467 nan 8.230 nan 0.000 0.663 7 C N 1.402 120.692 119.300 -0.017 0.000 2.780 7 C HA 0.045 4.505 4.460 -0.000 0.000 0.267 7 C C 2.622 177.607 174.990 -0.008 0.000 1.266 7 C CA 1.145 60.153 59.018 -0.017 0.000 1.709 7 C CB -1.469 26.257 27.740 -0.022 0.000 1.975 7 C HN 0.798 nan 8.230 nan 0.000 0.582 8 T N -1.371 113.182 114.554 -0.002 0.000 3.031 8 T HA 0.114 4.463 4.350 -0.000 0.000 0.254 8 T C 0.666 175.368 174.700 0.004 0.000 1.060 8 T CA 0.939 63.040 62.100 0.002 0.000 1.135 8 T CB -0.055 68.817 68.868 0.005 0.000 0.896 8 T HN 0.518 nan 8.240 nan 0.000 0.472 9 S N -0.026 115.678 115.700 0.007 0.000 2.596 9 S HA 0.639 5.109 4.470 -0.000 0.000 0.270 9 S C -0.949 173.657 174.600 0.010 0.000 1.155 9 S CA -1.230 56.975 58.200 0.008 0.000 0.827 9 S CB 0.931 64.138 63.200 0.012 0.000 1.130 9 S HN 0.300 nan 8.310 nan 0.000 0.467 10 I N 1.458 122.033 120.570 0.009 0.000 2.533 10 I HA 0.168 4.338 4.170 -0.000 0.000 0.284 10 I C 0.037 176.165 176.117 0.017 0.000 1.109 10 I CA -0.350 60.954 61.300 0.007 0.000 1.412 10 I CB 0.108 38.110 38.000 0.004 0.000 1.396 10 I HN 0.595 nan 8.210 nan 0.000 0.543 11 c N 5.853 124.464 118.600 0.018 0.000 2.415 11 c HA 0.281 4.851 4.570 -0.000 0.000 0.369 11 c C 1.045 175.146 174.090 0.019 0.000 1.279 11 c CA -0.708 55.642 56.329 0.034 0.000 1.886 11 c CB -0.033 42.507 42.510 0.050 0.000 2.468 11 c HN 0.906 nan 8.230 nan 0.000 0.553 12 S N 3.743 119.460 115.700 0.028 0.000 2.587 12 S HA 0.186 4.655 4.470 -0.000 0.000 0.260 12 S C 1.045 175.619 174.600 -0.042 0.000 1.353 12 S CA -0.384 57.811 58.200 -0.008 0.000 0.995 12 S CB 0.311 63.534 63.200 0.038 0.000 0.912 12 S HN 0.642 nan 8.310 nan 0.000 0.568 13 L N 0.125 121.251 121.223 -0.160 0.000 2.131 13 L HA -0.112 4.227 4.340 -0.000 0.000 0.210 13 L C 2.275 179.059 176.870 -0.143 0.000 1.092 13 L CA 1.394 56.122 54.840 -0.186 0.000 0.759 13 L CB -0.763 41.120 42.059 -0.292 0.000 0.903 13 L HN 0.716 nan 8.230 nan 0.000 0.435 14 Y N 0.379 120.695 120.300 0.028 0.000 2.181 14 Y HA -0.266 4.284 4.550 -0.000 0.000 0.288 14 Y C 2.784 178.703 175.900 0.031 0.000 1.146 14 Y CA 1.004 59.118 58.100 0.024 0.000 1.164 14 Y CB -0.860 37.608 38.460 0.014 0.000 0.982 14 Y HN 0.213 nan 8.280 nan 0.000 0.515 15 Q N -0.152 119.757 119.800 0.181 0.000 2.061 15 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 15 Q C 2.263 178.362 176.000 0.166 0.000 0.984 15 Q CA 1.719 57.605 55.803 0.138 0.000 0.846 15 Q CB -0.452 28.359 28.738 0.121 0.000 0.902 15 Q HN 0.482 nan 8.270 nan 0.000 0.421 16 L N 0.482 121.804 121.223 0.166 0.000 2.201 16 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 16 L C 2.332 179.340 176.870 0.231 0.000 1.105 16 L CA 0.837 55.821 54.840 0.241 0.000 0.775 16 L CB -0.332 41.791 42.059 0.106 0.000 0.913 16 L HN 0.303 nan 8.230 nan 0.000 0.440 17 E N 0.730 121.012 120.200 0.136 0.000 2.267 17 E HA -0.233 4.116 4.350 -0.000 0.000 0.197 17 E C 1.580 178.220 176.600 0.065 0.000 0.998 17 E CA 0.997 57.460 56.400 0.105 0.000 0.830 17 E CB 0.040 29.808 29.700 0.114 0.000 0.751 17 E HN 0.533 nan 8.360 nan 0.000 0.491 18 N N -0.804 117.903 118.700 0.012 0.000 2.430 18 N HA -0.170 4.569 4.740 -0.000 0.000 0.186 18 N C 0.551 175.904 175.510 -0.263 0.000 1.032 18 N CA 0.973 53.933 53.050 -0.150 0.000 0.893 18 N CB -0.030 38.304 38.487 -0.256 0.000 0.957 18 N HN 0.280 nan 8.380 nan 0.000 0.442 19 Y N -0.384 119.926 120.300 0.017 0.000 2.466 19 Y HA 0.251 4.801 4.550 -0.000 0.000 0.272 19 Y C 0.751 176.657 175.900 0.010 0.000 1.169 19 Y CA -0.766 57.340 58.100 0.011 0.000 1.285 19 Y CB -0.146 38.318 38.460 0.008 0.000 1.078 19 Y HN -0.020 nan 8.280 nan 0.000 0.523 20 C N 1.088 120.458 119.300 0.116 0.000 2.656 20 C HA 0.062 4.521 4.460 -0.000 0.000 0.391 20 C C 1.115 176.135 174.990 0.049 0.000 1.300 20 C CA -0.858 58.206 59.018 0.077 0.000 2.302 20 C CB -0.401 27.373 27.740 0.057 0.000 2.655 20 C HN 0.442 nan 8.230 nan 0.000 0.656 21 N N 0.000 118.725 118.700 0.041 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.067 53.050 0.028 0.000 0.885 21 N CB 0.000 38.502 38.487 0.025 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667