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_e 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.917 174.900 0.028 0.000 0.946 1 G CA 0.000 45.148 45.100 0.080 0.000 0.502 2 I N 0.812 121.303 120.570 -0.132 0.000 2.208 2 I HA -0.148 4.022 4.170 0.001 0.000 0.245 2 I C 2.656 178.671 176.117 -0.170 0.000 1.097 2 I CA 1.691 62.770 61.300 -0.369 0.000 1.363 2 I CB -0.108 37.385 38.000 -0.845 0.000 1.051 2 I HN 0.179 nan 8.210 nan 0.000 0.413 3 V N 0.946 120.790 119.914 -0.117 0.000 2.407 3 V HA -0.261 3.860 4.120 0.001 0.000 0.248 3 V C 2.322 178.396 176.094 -0.034 0.000 1.055 3 V CA 1.917 64.175 62.300 -0.069 0.000 1.049 3 V CB -0.750 31.040 31.823 -0.055 0.000 0.662 3 V HN 0.417 nan 8.190 nan 0.000 0.455 4 E N 0.079 120.270 120.200 -0.016 0.000 2.047 4 E HA -0.234 4.117 4.350 0.001 0.000 0.191 4 E C 2.232 178.841 176.600 0.015 0.000 0.987 4 E CA 1.461 57.863 56.400 0.004 0.000 0.799 4 E CB -0.372 29.336 29.700 0.015 0.000 0.752 4 E HN 0.704 nan 8.360 nan 0.000 0.449 5 Q N -0.634 119.185 119.800 0.031 0.000 2.079 5 Q HA -0.116 4.224 4.340 0.001 0.000 0.200 5 Q C 1.087 177.109 176.000 0.037 0.000 0.974 5 Q CA 1.754 57.589 55.803 0.055 0.000 0.840 5 Q CB 0.039 28.848 28.738 0.119 0.000 0.898 5 Q HN 0.360 nan 8.270 nan 0.000 0.430 6 c N -1.310 117.297 118.600 0.012 0.000 3.392 6 c HA 0.325 4.895 4.570 0.001 0.000 0.301 6 c C 1.799 175.884 174.090 -0.009 0.000 1.354 6 c CA -0.693 55.639 56.329 0.004 0.000 1.732 6 c CB -0.251 42.254 42.510 -0.010 0.000 2.269 6 c HN 0.613 nan 8.230 nan 0.000 0.673 7 C N 1.584 120.875 119.300 -0.014 0.000 2.799 7 C HA 0.059 4.519 4.460 0.001 0.000 0.267 7 C C 2.631 177.617 174.990 -0.007 0.000 1.257 7 C CA 1.205 60.214 59.018 -0.015 0.000 1.702 7 C CB -1.411 26.315 27.740 -0.023 0.000 1.934 7 C HN 0.814 nan 8.230 nan 0.000 0.594 8 T N -1.226 113.328 114.554 -0.001 0.000 2.953 8 T HA 0.109 4.460 4.350 0.001 0.000 0.247 8 T C 0.699 175.402 174.700 0.005 0.000 1.029 8 T CA 0.865 62.967 62.100 0.002 0.000 1.144 8 T CB -0.121 68.750 68.868 0.005 0.000 0.870 8 T HN 0.463 nan 8.240 nan 0.000 0.446 9 S N 0.311 116.016 115.700 0.009 0.000 2.632 9 S HA 0.703 5.174 4.470 0.001 0.000 0.289 9 S C -0.582 174.026 174.600 0.013 0.000 1.115 9 S CA -1.214 56.992 58.200 0.011 0.000 0.889 9 S CB 1.139 64.347 63.200 0.014 0.000 1.116 9 S HN 0.369 nan 8.310 nan 0.000 0.486 10 I N 0.935 121.513 120.570 0.013 0.000 2.618 10 I HA 0.161 4.331 4.170 0.001 0.000 0.284 10 I C -0.206 175.925 176.117 0.024 0.000 1.146 10 I CA -0.324 60.984 61.300 0.013 0.000 1.425 10 I CB 0.007 38.012 38.000 0.009 0.000 1.383 10 I HN 0.535 nan 8.210 nan 0.000 0.562 11 c N 5.454 124.070 118.600 0.028 0.000 2.319 11 c HA 0.356 4.926 4.570 0.001 0.000 0.335 11 c C 0.952 175.063 174.090 0.034 0.000 1.274 11 c CA -0.688 55.669 56.329 0.047 0.000 1.806 11 c CB 0.580 43.132 42.510 0.070 0.000 2.329 11 c HN 0.929 nan 8.230 nan 0.000 0.524 12 S N 3.473 119.199 115.700 0.043 0.000 2.587 12 S HA 0.157 4.627 4.470 0.001 0.000 0.260 12 S C 1.050 175.644 174.600 -0.009 0.000 1.353 12 S CA -0.253 57.958 58.200 0.018 0.000 0.995 12 S CB 0.273 63.514 63.200 0.069 0.000 0.912 12 S HN 0.653 nan 8.310 nan 0.000 0.568 13 L N 0.125 121.281 121.223 -0.112 0.000 2.131 13 L HA -0.094 4.247 4.340 0.001 0.000 0.210 13 L C 2.204 179.015 176.870 -0.098 0.000 1.092 13 L CA 1.329 56.081 54.840 -0.146 0.000 0.759 13 L CB -0.690 41.207 42.059 -0.270 0.000 0.903 13 L HN 0.715 nan 8.230 nan 0.000 0.435 14 Y N 0.320 120.635 120.300 0.025 0.000 2.200 14 Y HA -0.221 4.329 4.550 0.001 0.000 0.290 14 Y C 2.786 178.697 175.900 0.019 0.000 1.137 14 Y CA 0.893 59.003 58.100 0.017 0.000 1.163 14 Y CB -0.706 37.760 38.460 0.009 0.000 0.988 14 Y HN 0.190 nan 8.280 nan 0.000 0.518 15 Q N -0.106 119.802 119.800 0.180 0.000 2.061 15 Q HA -0.191 4.149 4.340 0.001 0.000 0.204 15 Q C 2.272 178.357 176.000 0.141 0.000 0.984 15 Q CA 1.726 57.603 55.803 0.123 0.000 0.846 15 Q CB -0.481 28.326 28.738 0.114 0.000 0.902 15 Q HN 0.476 nan 8.270 nan 0.000 0.421 16 L N 0.602 121.921 121.223 0.161 0.000 2.131 16 L HA -0.198 4.142 4.340 0.001 0.000 0.210 16 L C 2.403 179.406 176.870 0.221 0.000 1.092 16 L CA 1.073 56.059 54.840 0.243 0.000 0.759 16 L CB -0.433 41.702 42.059 0.126 0.000 0.903 16 L HN 0.343 nan 8.230 nan 0.000 0.435 17 E N 0.539 120.811 120.200 0.121 0.000 2.267 17 E HA -0.235 4.116 4.350 0.001 0.000 0.197 17 E C 1.691 178.309 176.600 0.030 0.000 0.998 17 E CA 0.850 57.303 56.400 0.087 0.000 0.830 17 E CB 0.035 29.798 29.700 0.105 0.000 0.751 17 E HN 0.506 nan 8.360 nan 0.000 0.491 18 N N -0.454 118.213 118.700 -0.055 0.000 2.453 18 N HA -0.140 4.601 4.740 0.001 0.000 0.183 18 N C 0.464 175.768 175.510 -0.345 0.000 1.041 18 N CA 0.797 53.708 53.050 -0.232 0.000 0.900 18 N CB 0.039 38.314 38.487 -0.353 0.000 0.961 18 N HN 0.375 nan 8.380 nan 0.000 0.443 19 Y N 0.166 120.477 120.300 0.017 0.000 2.466 19 Y HA 0.171 4.722 4.550 0.000 0.000 0.272 19 Y C 1.268 177.174 175.900 0.010 0.000 1.169 19 Y CA -0.646 57.461 58.100 0.011 0.000 1.285 19 Y CB -0.158 38.307 38.460 0.009 0.000 1.078 19 Y HN -0.055 nan 8.280 nan 0.000 0.523 20 C N 1.485 120.850 119.300 0.109 0.000 2.649 20 C HA 0.110 4.571 4.460 0.001 0.000 0.377 20 C C 0.981 175.999 174.990 0.048 0.000 1.321 20 C CA -0.996 58.065 59.018 0.073 0.000 2.368 20 C CB -0.124 27.647 27.740 0.051 0.000 2.597 20 C HN 0.384 nan 8.230 nan 0.000 0.678 21 N N 0.000 118.724 118.700 0.039 0.000 1.763 21 N HA 0.000 4.741 4.740 0.001 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 0.024 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667