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 2omi_1_G 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 0.000 174.925 174.900 0.041 0.000 0.946 1 G CA 0.000 45.148 45.100 0.080 0.000 0.502 2 I N 0.370 120.862 120.570 -0.130 0.000 2.226 2 I HA -0.101 4.070 4.170 0.001 0.000 0.245 2 I C 2.575 178.577 176.117 -0.191 0.000 1.100 2 I CA 1.710 62.774 61.300 -0.395 0.000 1.374 2 I CB -0.130 37.314 38.000 -0.925 0.000 1.057 2 I HN 0.226 nan 8.210 nan 0.000 0.413 3 V N 1.028 120.861 119.914 -0.135 0.000 2.261 3 V HA -0.323 3.798 4.120 0.001 0.000 0.246 3 V C 2.493 178.560 176.094 -0.045 0.000 1.047 3 V CA 2.368 64.619 62.300 -0.082 0.000 1.015 3 V CB -0.793 30.992 31.823 -0.063 0.000 0.642 3 V HN 0.557 nan 8.190 nan 0.000 0.446 4 E N -0.300 119.884 120.200 -0.027 0.000 2.118 4 E HA -0.249 4.102 4.350 0.001 0.000 0.195 4 E C 2.227 178.830 176.600 0.004 0.000 0.992 4 E CA 1.473 57.870 56.400 -0.006 0.000 0.804 4 E CB -0.143 29.560 29.700 0.005 0.000 0.741 4 E HN 0.536 nan 8.360 nan 0.000 0.458 5 Q N -0.819 118.988 119.800 0.013 0.000 2.083 5 Q HA -0.015 4.326 4.340 0.001 0.000 0.198 5 Q C 1.955 177.967 176.000 0.021 0.000 0.969 5 Q CA 1.360 57.186 55.803 0.038 0.000 0.838 5 Q CB -0.120 28.679 28.738 0.101 0.000 0.900 5 Q HN 0.405 nan 8.270 nan 0.000 0.436 6 c N -1.510 117.085 118.600 -0.009 0.000 3.392 6 c HA 0.222 4.793 4.570 0.001 0.000 0.301 6 c C 2.040 176.117 174.090 -0.021 0.000 1.354 6 c CA -0.640 55.681 56.329 -0.013 0.000 1.732 6 c CB -0.220 42.266 42.510 -0.040 0.000 2.269 6 c HN 0.467 nan 8.230 nan 0.000 0.673 7 C N 1.283 120.568 119.300 -0.025 0.000 2.799 7 C HA 0.061 4.522 4.460 0.001 0.000 0.267 7 C C 2.611 177.595 174.990 -0.010 0.000 1.257 7 C CA 1.141 60.146 59.018 -0.021 0.000 1.702 7 C CB -1.520 26.203 27.740 -0.028 0.000 1.934 7 C HN 0.812 nan 8.230 nan 0.000 0.594 8 T N -1.230 113.322 114.554 -0.004 0.000 3.004 8 T HA 0.094 4.445 4.350 0.001 0.000 0.243 8 T C 0.780 175.482 174.700 0.005 0.000 1.020 8 T CA 0.984 63.084 62.100 0.001 0.000 1.145 8 T CB -0.143 68.727 68.868 0.004 0.000 0.876 8 T HN 0.482 nan 8.240 nan 0.000 0.449 9 S N 0.130 115.835 115.700 0.008 0.000 2.671 9 S HA 0.703 5.174 4.470 0.001 0.000 0.299 9 S C -0.649 173.959 174.600 0.014 0.000 1.116 9 S CA -1.191 57.017 58.200 0.012 0.000 0.912 9 S CB 1.078 64.288 63.200 0.017 0.000 1.130 9 S HN 0.355 nan 8.310 nan 0.000 0.501 10 I N 1.251 121.831 120.570 0.017 0.000 2.471 10 I HA 0.217 4.387 4.170 0.001 0.000 0.286 10 I C -0.116 176.019 176.117 0.030 0.000 1.079 10 I CA -0.470 60.841 61.300 0.019 0.000 1.398 10 I CB 0.272 38.282 38.000 0.018 0.000 1.403 10 I HN 0.562 nan 8.210 nan 0.000 0.530 11 c N 5.389 124.008 118.600 0.031 0.000 2.388 11 c HA 0.331 4.902 4.570 0.001 0.000 0.362 11 c C 1.033 175.155 174.090 0.054 0.000 1.266 11 c CA -0.617 55.742 56.329 0.049 0.000 2.028 11 c CB 0.427 42.971 42.510 0.057 0.000 2.440 11 c HN 0.911 nan 8.230 nan 0.000 0.547 12 S N 3.472 119.216 115.700 0.073 0.000 2.608 12 S HA 0.248 4.719 4.470 0.001 0.000 0.261 12 S C 1.124 175.778 174.600 0.091 0.000 1.314 12 S CA -0.526 57.725 58.200 0.086 0.000 0.992 12 S CB 0.288 63.561 63.200 0.121 0.000 0.935 12 S HN 0.636 nan 8.310 nan 0.000 0.564 13 L N -0.191 121.088 121.223 0.094 0.000 2.043 13 L HA -0.139 4.202 4.340 0.001 0.000 0.212 13 L C 2.492 179.434 176.870 0.120 0.000 1.075 13 L CA 2.087 56.983 54.840 0.092 0.000 0.752 13 L CB -0.762 41.348 42.059 0.085 0.000 0.891 13 L HN 0.865 nan 8.230 nan 0.000 0.432 14 Y N 0.817 121.132 120.300 0.024 0.000 2.184 14 Y HA -0.225 4.325 4.550 0.000 0.000 0.290 14 Y C 2.685 178.596 175.900 0.018 0.000 1.129 14 Y CA 1.375 59.484 58.100 0.015 0.000 1.144 14 Y CB -0.343 38.121 38.460 0.007 0.000 0.995 14 Y HN 0.143 nan 8.280 nan 0.000 0.513 15 Q N 0.275 120.024 119.800 -0.085 0.000 2.077 15 Q HA -0.232 4.109 4.340 0.001 0.000 0.206 15 Q C 2.298 178.279 176.000 -0.031 0.000 0.989 15 Q CA 2.435 58.160 55.803 -0.130 0.000 0.853 15 Q CB -0.444 28.310 28.738 0.028 0.000 0.907 15 Q HN 0.520 nan 8.270 nan 0.000 0.418 16 L N 0.613 121.874 121.223 0.063 0.000 2.083 16 L HA -0.194 4.146 4.340 0.001 0.000 0.209 16 L C 2.482 179.429 176.870 0.129 0.000 1.083 16 L CA 1.246 56.182 54.840 0.160 0.000 0.752 16 L CB -0.481 41.632 42.059 0.091 0.000 0.899 16 L HN 0.339 nan 8.230 nan 0.000 0.433 17 E N 0.649 120.849 120.200 0.000 0.000 2.409 17 E HA -0.263 4.088 4.350 0.001 0.000 0.198 17 E C 1.760 178.277 176.600 -0.138 0.000 1.024 17 E CA 0.898 57.277 56.400 -0.034 0.000 0.861 17 E CB -0.080 29.610 29.700 -0.017 0.000 0.788 17 E HN 0.445 nan 8.360 nan 0.000 0.521 18 N N -0.202 118.331 118.700 -0.279 0.000 2.205 18 N HA -0.210 4.531 4.740 0.001 0.000 0.186 18 N C 0.708 175.891 175.510 -0.544 0.000 1.015 18 N CA 1.364 54.127 53.050 -0.479 0.000 0.862 18 N CB -0.173 37.902 38.487 -0.687 0.000 0.986 18 N HN 0.296 nan 8.380 nan 0.000 0.429 19 Y N -0.678 119.579 120.300 -0.072 0.000 2.466 19 Y HA 0.326 4.877 4.550 0.001 0.000 0.272 19 Y C 0.695 176.575 175.900 -0.034 0.000 1.169 19 Y CA -0.798 57.274 58.100 -0.046 0.000 1.285 19 Y CB -0.444 37.992 38.460 -0.039 0.000 1.078 19 Y HN 0.001 nan 8.280 nan 0.000 0.523 20 C N 2.122 121.458 119.300 0.059 0.000 2.676 20 C HA 0.083 4.544 4.460 0.001 0.000 0.416 20 C C 0.925 175.922 174.990 0.011 0.000 1.299 20 C CA -0.959 58.080 59.018 0.034 0.000 2.048 20 C CB -0.438 27.310 27.740 0.013 0.000 2.713 20 C HN 0.411 nan 8.230 nan 0.000 0.624 21 N N 0.000 118.709 118.700 0.015 0.000 1.763 21 N HA 0.000 4.741 4.740 0.001 0.000 0.220 21 N CA 0.000 53.054 53.050 0.006 0.000 0.885 21 N CB 0.000 38.493 38.487 0.010 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667