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_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 0.000 174.923 174.900 0.039 0.000 0.946 1 G CA 0.000 45.127 45.100 0.045 0.000 0.502 2 I N 0.318 120.875 120.570 -0.021 0.000 2.361 2 I HA -0.120 4.050 4.170 -0.000 0.000 0.251 2 I C 2.271 178.323 176.117 -0.110 0.000 1.133 2 I CA 1.327 62.531 61.300 -0.161 0.000 1.413 2 I CB -0.009 37.632 38.000 -0.598 0.000 1.073 2 I HN 0.259 nan 8.210 nan 0.000 0.424 3 V N 1.049 120.916 119.914 -0.078 0.000 2.358 3 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 3 V C 2.443 178.522 176.094 -0.024 0.000 1.047 3 V CA 2.180 64.448 62.300 -0.053 0.000 1.035 3 V CB -0.706 31.092 31.823 -0.042 0.000 0.658 3 V HN 0.480 nan 8.190 nan 0.000 0.452 4 E N 0.396 120.592 120.200 -0.008 0.000 2.077 4 E HA -0.273 4.077 4.350 -0.000 0.000 0.193 4 E C 2.254 178.863 176.600 0.015 0.000 0.989 4 E CA 1.921 58.325 56.400 0.006 0.000 0.800 4 E CB -0.306 29.403 29.700 0.015 0.000 0.746 4 E HN 0.656 nan 8.360 nan 0.000 0.452 5 Q N -0.878 118.939 119.800 0.027 0.000 2.020 5 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 5 Q C 1.430 177.449 176.000 0.032 0.000 0.982 5 Q CA 2.030 57.862 55.803 0.048 0.000 0.838 5 Q CB -0.118 28.683 28.738 0.105 0.000 0.899 5 Q HN 0.458 nan 8.270 nan 0.000 0.423 6 c N -0.827 117.776 118.600 0.005 0.000 2.906 6 c HA 0.310 4.880 4.570 -0.000 0.000 0.274 6 c C 1.587 175.671 174.090 -0.011 0.000 1.257 6 c CA -0.687 55.641 56.329 -0.002 0.000 1.695 6 c CB -0.496 41.997 42.510 -0.029 0.000 1.958 6 c HN 0.613 nan 8.230 nan 0.000 0.619 7 C N 1.104 120.397 119.300 -0.012 0.000 3.183 7 C HA 0.091 4.551 4.460 -0.000 0.000 0.285 7 C C 2.476 177.463 174.990 -0.004 0.000 1.313 7 C CA 0.762 59.772 59.018 -0.012 0.000 1.711 7 C CB -1.410 26.318 27.740 -0.019 0.000 2.135 7 C HN 0.802 nan 8.230 nan 0.000 0.651 8 T N -2.280 112.276 114.554 0.002 0.000 3.045 8 T HA 0.133 4.483 4.350 -0.000 0.000 0.239 8 T C 0.661 175.365 174.700 0.008 0.000 1.008 8 T CA 0.475 62.578 62.100 0.005 0.000 1.143 8 T CB 0.045 68.918 68.868 0.008 0.000 0.894 8 T HN 0.280 nan 8.240 nan 0.000 0.451 9 S N 0.648 116.356 115.700 0.012 0.000 2.568 9 S HA 0.671 5.141 4.470 -0.000 0.000 0.293 9 S C -0.480 174.130 174.600 0.017 0.000 1.089 9 S CA -0.927 57.282 58.200 0.015 0.000 0.945 9 S CB 1.556 64.767 63.200 0.018 0.000 1.077 9 S HN 0.381 nan 8.310 nan 0.000 0.485 10 I N 1.369 121.950 120.570 0.018 0.000 2.533 10 I HA 0.112 4.282 4.170 -0.000 0.000 0.284 10 I C -0.096 176.040 176.117 0.032 0.000 1.109 10 I CA -0.196 61.116 61.300 0.020 0.000 1.412 10 I CB -0.056 37.954 38.000 0.017 0.000 1.396 10 I HN 0.456 nan 8.210 nan 0.000 0.543 11 c N 5.795 124.418 118.600 0.039 0.000 2.514 11 c HA 0.276 4.846 4.570 -0.000 0.000 0.392 11 c C 1.169 175.298 174.090 0.065 0.000 1.294 11 c CA -0.613 55.754 56.329 0.063 0.000 1.957 11 c CB -0.042 42.513 42.510 0.075 0.000 2.541 11 c HN 0.938 nan 8.230 nan 0.000 0.569 12 S N 3.745 119.494 115.700 0.081 0.000 2.598 12 S HA 0.179 4.649 4.470 -0.000 0.000 0.256 12 S C 1.027 175.688 174.600 0.102 0.000 1.350 12 S CA -0.306 57.947 58.200 0.088 0.000 0.984 12 S CB 0.279 63.543 63.200 0.106 0.000 0.930 12 S HN 0.621 nan 8.310 nan 0.000 0.577 13 L N -0.183 121.099 121.223 0.097 0.000 2.093 13 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 13 L C 2.440 179.368 176.870 0.098 0.000 1.085 13 L CA 1.664 56.555 54.840 0.084 0.000 0.755 13 L CB -0.761 41.340 42.059 0.070 0.000 0.904 13 L HN 0.825 nan 8.230 nan 0.000 0.435 14 Y N 1.029 121.345 120.300 0.027 0.000 2.097 14 Y HA -0.335 4.215 4.550 -0.000 0.000 0.282 14 Y C 2.801 178.718 175.900 0.028 0.000 1.152 14 Y CA 1.842 59.955 58.100 0.020 0.000 1.136 14 Y CB -0.163 38.304 38.460 0.011 0.000 0.975 14 Y HN 0.155 nan 8.280 nan 0.000 0.498 15 Q N -0.206 119.721 119.800 0.212 0.000 2.096 15 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 15 Q C 2.296 178.372 176.000 0.127 0.000 0.982 15 Q CA 1.990 57.885 55.803 0.154 0.000 0.850 15 Q CB -0.253 28.590 28.738 0.175 0.000 0.901 15 Q HN 0.538 nan 8.270 nan 0.000 0.422 16 L N 0.167 121.477 121.223 0.144 0.000 2.109 16 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 16 L C 2.348 179.312 176.870 0.157 0.000 1.086 16 L CA 0.850 55.825 54.840 0.225 0.000 0.760 16 L CB -0.320 41.806 42.059 0.111 0.000 0.910 16 L HN 0.291 nan 8.230 nan 0.000 0.437 17 E N 0.576 120.765 120.200 -0.018 0.000 2.209 17 E HA -0.287 4.063 4.350 -0.000 0.000 0.196 17 E C 1.798 178.287 176.600 -0.185 0.000 0.993 17 E CA 1.025 57.355 56.400 -0.115 0.000 0.819 17 E CB 0.049 29.622 29.700 -0.211 0.000 0.745 17 E HN 0.331 nan 8.360 nan 0.000 0.477 18 N N -0.473 118.064 118.700 -0.270 0.000 2.272 18 N HA -0.183 4.557 4.740 -0.000 0.000 0.185 18 N C 0.723 175.986 175.510 -0.412 0.000 1.014 18 N CA 1.162 53.983 53.050 -0.383 0.000 0.870 18 N CB -0.132 38.057 38.487 -0.496 0.000 0.975 18 N HN 0.312 nan 8.380 nan 0.000 0.433 19 Y N -0.616 119.644 120.300 -0.067 0.000 2.511 19 Y HA 0.245 4.795 4.550 -0.000 0.000 0.279 19 Y C 1.057 176.932 175.900 -0.042 0.000 1.157 19 Y CA -0.563 57.511 58.100 -0.044 0.000 1.300 19 Y CB -0.368 38.073 38.460 -0.032 0.000 1.052 19 Y HN -0.038 nan 8.280 nan 0.000 0.529 20 C N 1.596 120.923 119.300 0.045 0.000 2.689 20 C HA 0.042 4.502 4.460 -0.000 0.000 0.409 20 C C 0.978 175.967 174.990 -0.002 0.000 1.293 20 C CA -0.956 58.073 59.018 0.017 0.000 2.136 20 C CB -0.619 27.114 27.740 -0.012 0.000 2.719 20 C HN 0.497 nan 8.230 nan 0.000 0.644 21 N N 0.000 118.702 118.700 0.003 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.047 53.050 -0.006 0.000 0.885 21 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667