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_C 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 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.153 45.100 0.089 0.000 0.502 2 I N 0.507 120.925 120.570 -0.253 0.000 2.286 2 I HA -0.104 4.066 4.170 0.000 0.000 0.248 2 I C 2.515 178.490 176.117 -0.237 0.000 1.115 2 I CA 1.429 62.400 61.300 -0.549 0.000 1.392 2 I CB -0.070 37.277 38.000 -1.088 0.000 1.065 2 I HN 0.200 nan 8.210 nan 0.000 0.418 3 V N 0.917 120.736 119.914 -0.158 0.000 2.270 3 V HA -0.249 3.872 4.120 0.000 0.000 0.245 3 V C 2.331 178.395 176.094 -0.051 0.000 1.043 3 V CA 1.959 64.204 62.300 -0.092 0.000 1.014 3 V CB -0.665 31.115 31.823 -0.071 0.000 0.645 3 V HN 0.392 nan 8.190 nan 0.000 0.447 4 E N -0.105 120.076 120.200 -0.031 0.000 2.110 4 E HA -0.236 4.114 4.350 0.000 0.000 0.193 4 E C 2.168 178.772 176.600 0.006 0.000 0.988 4 E CA 1.337 57.732 56.400 -0.007 0.000 0.804 4 E CB -0.273 29.430 29.700 0.004 0.000 0.745 4 E HN 0.660 nan 8.360 nan 0.000 0.458 5 Q N -0.858 118.952 119.800 0.017 0.000 2.096 5 Q HA -0.073 4.268 4.340 0.000 0.000 0.197 5 Q C 1.107 177.124 176.000 0.027 0.000 0.964 5 Q CA 1.522 57.351 55.803 0.044 0.000 0.838 5 Q CB 0.095 28.899 28.738 0.111 0.000 0.906 5 Q HN 0.355 nan 8.270 nan 0.000 0.444 6 c N -1.122 117.474 118.600 -0.005 0.000 3.228 6 c HA 0.297 4.867 4.570 0.000 0.000 0.290 6 c C 1.844 175.923 174.090 -0.019 0.000 1.301 6 c CA -0.658 55.666 56.329 -0.007 0.000 1.703 6 c CB -0.316 42.177 42.510 -0.029 0.000 2.141 6 c HN 0.614 nan 8.230 nan 0.000 0.656 7 C N 1.113 120.398 119.300 -0.026 0.000 2.912 7 C HA 0.055 4.515 4.460 0.000 0.000 0.274 7 C C 2.641 177.624 174.990 -0.011 0.000 1.248 7 C CA 1.176 60.181 59.018 -0.022 0.000 1.694 7 C CB -1.314 26.407 27.740 -0.031 0.000 2.024 7 C HN 0.793 nan 8.230 nan 0.000 0.605 8 T N -1.661 112.890 114.554 -0.005 0.000 3.037 8 T HA 0.149 4.499 4.350 0.000 0.000 0.252 8 T C 0.570 175.274 174.700 0.006 0.000 1.073 8 T CA 0.773 62.874 62.100 0.001 0.000 1.091 8 T CB -0.001 68.869 68.868 0.003 0.000 0.935 8 T HN 0.488 nan 8.240 nan 0.000 0.488 9 S N 0.062 115.768 115.700 0.010 0.000 2.607 9 S HA 0.669 5.139 4.470 0.000 0.000 0.273 9 S C -0.944 173.666 174.600 0.017 0.000 1.148 9 S CA -1.219 56.989 58.200 0.014 0.000 0.833 9 S CB 0.883 64.094 63.200 0.018 0.000 1.130 9 S HN 0.277 nan 8.310 nan 0.000 0.470 10 I N 1.376 121.957 120.570 0.019 0.000 2.452 10 I HA 0.184 4.354 4.170 0.000 0.000 0.287 10 I C 0.058 176.195 176.117 0.033 0.000 1.079 10 I CA -0.324 60.989 61.300 0.021 0.000 1.387 10 I CB 0.025 38.036 38.000 0.019 0.000 1.404 10 I HN 0.587 nan 8.210 nan 0.000 0.522 11 c N 5.539 124.162 118.600 0.039 0.000 2.536 11 c HA 0.278 4.848 4.570 0.000 0.000 0.396 11 c C 1.124 175.251 174.090 0.060 0.000 1.279 11 c CA -0.577 55.787 56.329 0.059 0.000 2.148 11 c CB 0.291 42.846 42.510 0.075 0.000 2.584 11 c HN 0.903 nan 8.230 nan 0.000 0.579 12 S N 3.518 119.263 115.700 0.075 0.000 2.608 12 S HA 0.240 4.710 4.470 0.000 0.000 0.261 12 S C 1.053 175.707 174.600 0.089 0.000 1.314 12 S CA -0.471 57.778 58.200 0.082 0.000 0.992 12 S CB 0.307 63.569 63.200 0.104 0.000 0.935 12 S HN 0.638 nan 8.310 nan 0.000 0.564 13 L N -0.085 121.191 121.223 0.089 0.000 2.046 13 L HA -0.094 4.247 4.340 0.000 0.000 0.208 13 L C 2.459 179.387 176.870 0.097 0.000 1.077 13 L CA 1.847 56.736 54.840 0.082 0.000 0.747 13 L CB -0.748 41.355 42.059 0.073 0.000 0.896 13 L HN 0.851 nan 8.230 nan 0.000 0.432 14 Y N 1.033 121.342 120.300 0.015 0.000 2.224 14 Y HA -0.291 4.259 4.550 0.000 0.000 0.289 14 Y C 2.703 178.604 175.900 0.001 0.000 1.146 14 Y CA 1.661 59.764 58.100 0.004 0.000 1.182 14 Y CB -0.197 38.263 38.460 -0.001 0.000 0.983 14 Y HN 0.186 nan 8.280 nan 0.000 0.524 15 Q N -0.185 119.637 119.800 0.037 0.000 2.124 15 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 15 Q C 2.272 178.262 176.000 -0.017 0.000 0.977 15 Q CA 1.840 57.631 55.803 -0.019 0.000 0.850 15 Q CB -0.226 28.564 28.738 0.088 0.000 0.901 15 Q HN 0.514 nan 8.270 nan 0.000 0.429 16 L N 0.504 121.758 121.223 0.051 0.000 2.131 16 L HA -0.184 4.156 4.340 0.000 0.000 0.210 16 L C 1.990 178.893 176.870 0.055 0.000 1.092 16 L CA 1.023 55.946 54.840 0.138 0.000 0.759 16 L CB -0.298 41.816 42.059 0.091 0.000 0.903 16 L HN 0.264 nan 8.230 nan 0.000 0.435 17 E N -0.097 120.038 120.200 -0.109 0.000 2.265 17 E HA -0.227 4.123 4.350 0.000 0.000 0.196 17 E C 1.663 178.100 176.600 -0.272 0.000 0.996 17 E CA 0.560 56.856 56.400 -0.173 0.000 0.832 17 E CB -0.107 29.461 29.700 -0.220 0.000 0.756 17 E HN 0.364 nan 8.360 nan 0.000 0.491 18 N N 0.144 118.584 118.700 -0.433 0.000 2.272 18 N HA -0.184 4.556 4.740 0.000 0.000 0.185 18 N C 0.696 175.835 175.510 -0.619 0.000 1.014 18 N CA 1.211 53.902 53.050 -0.598 0.000 0.870 18 N CB -0.017 37.977 38.487 -0.821 0.000 0.975 18 N HN 0.250 nan 8.380 nan 0.000 0.433 19 Y N -0.825 119.425 120.300 -0.082 0.000 2.457 19 Y HA 0.319 4.870 4.550 0.000 0.000 0.263 19 Y C 0.999 176.872 175.900 -0.045 0.000 1.164 19 Y CA -0.791 57.277 58.100 -0.053 0.000 1.274 19 Y CB -0.426 38.009 38.460 -0.043 0.000 1.097 19 Y HN -0.057 nan 8.280 nan 0.000 0.523 20 C N 1.869 121.184 119.300 0.025 0.000 2.656 20 C HA 0.097 4.557 4.460 0.000 0.000 0.391 20 C C 0.971 175.956 174.990 -0.007 0.000 1.300 20 C CA -0.906 58.117 59.018 0.008 0.000 2.302 20 C CB -0.171 27.557 27.740 -0.020 0.000 2.655 20 C HN 0.405 nan 8.230 nan 0.000 0.656 21 N N 0.000 118.700 118.700 0.001 0.000 1.763 21 N HA 0.000 4.740 4.740 0.000 0.000 0.220 21 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 21 N CB 0.000 38.488 38.487 0.002 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667