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_X 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 0.000 174.881 174.900 -0.032 0.000 0.946 1 G CA 0.000 45.139 45.100 0.065 0.000 0.502 2 I N 0.119 120.488 120.570 -0.334 0.000 2.264 2 I HA -0.146 4.024 4.170 0.000 0.000 0.248 2 I C 2.461 178.419 176.117 -0.265 0.000 1.111 2 I CA 1.508 62.431 61.300 -0.630 0.000 1.382 2 I CB -0.030 37.291 38.000 -1.132 0.000 1.060 2 I HN 0.230 nan 8.210 nan 0.000 0.418 3 V N 0.833 120.640 119.914 -0.178 0.000 2.358 3 V HA -0.244 3.876 4.120 0.000 0.000 0.246 3 V C 2.323 178.381 176.094 -0.061 0.000 1.047 3 V CA 1.908 64.144 62.300 -0.105 0.000 1.035 3 V CB -0.652 31.123 31.823 -0.080 0.000 0.658 3 V HN 0.405 nan 8.190 nan 0.000 0.452 4 E N -0.014 120.160 120.200 -0.042 0.000 2.051 4 E HA -0.240 4.111 4.350 0.000 0.000 0.192 4 E C 2.208 178.808 176.600 -0.001 0.000 0.991 4 E CA 1.533 57.925 56.400 -0.013 0.000 0.799 4 E CB -0.329 29.372 29.700 0.002 0.000 0.748 4 E HN 0.652 nan 8.360 nan 0.000 0.449 5 Q N -0.573 119.233 119.800 0.010 0.000 2.046 5 Q HA -0.109 4.231 4.340 0.000 0.000 0.200 5 Q C 1.295 177.308 176.000 0.022 0.000 0.975 5 Q CA 1.724 57.551 55.803 0.040 0.000 0.836 5 Q CB -0.006 28.798 28.738 0.109 0.000 0.896 5 Q HN 0.359 nan 8.270 nan 0.000 0.428 6 c N -0.755 117.839 118.600 -0.010 0.000 2.906 6 c HA 0.256 4.826 4.570 0.000 0.000 0.274 6 c C 1.851 175.929 174.090 -0.019 0.000 1.257 6 c CA -0.628 55.695 56.329 -0.010 0.000 1.695 6 c CB -0.558 41.935 42.510 -0.029 0.000 1.958 6 c HN 0.621 nan 8.230 nan 0.000 0.619 7 C N -0.095 119.190 119.300 -0.025 0.000 2.926 7 C HA 0.076 4.536 4.460 0.000 0.000 0.272 7 C C 2.445 177.430 174.990 -0.010 0.000 1.249 7 C CA 0.475 59.481 59.018 -0.020 0.000 1.691 7 C CB -1.296 26.427 27.740 -0.029 0.000 1.983 7 C HN 0.645 nan 8.230 nan 0.000 0.615 8 T N 0.790 115.342 114.554 -0.004 0.000 3.031 8 T HA 0.060 4.410 4.350 0.000 0.000 0.254 8 T C 0.776 175.480 174.700 0.006 0.000 1.060 8 T CA 1.138 63.239 62.100 0.002 0.000 1.135 8 T CB 0.070 68.941 68.868 0.004 0.000 0.896 8 T HN 0.632 nan 8.240 nan 0.000 0.472 9 S N 0.123 115.829 115.700 0.010 0.000 2.579 9 S HA 0.612 5.082 4.470 0.000 0.000 0.272 9 S C -0.906 173.705 174.600 0.018 0.000 1.141 9 S CA -1.096 57.113 58.200 0.014 0.000 0.843 9 S CB 1.078 64.290 63.200 0.019 0.000 1.122 9 S HN 0.230 nan 8.310 nan 0.000 0.468 10 I N 1.500 122.082 120.570 0.019 0.000 2.587 10 I HA 0.145 4.315 4.170 0.000 0.000 0.284 10 I C 0.137 176.274 176.117 0.034 0.000 1.134 10 I CA -0.330 60.983 61.300 0.022 0.000 1.410 10 I CB -0.161 37.850 38.000 0.019 0.000 1.392 10 I HN 0.574 nan 8.210 nan 0.000 0.545 11 c N 5.716 124.340 118.600 0.040 0.000 2.527 11 c HA 0.279 4.849 4.570 0.000 0.000 0.396 11 c C 1.155 175.282 174.090 0.061 0.000 1.289 11 c CA -0.585 55.779 56.329 0.060 0.000 2.047 11 c CB 0.235 42.790 42.510 0.075 0.000 2.568 11 c HN 0.916 nan 8.230 nan 0.000 0.573 12 S N 3.625 119.371 115.700 0.076 0.000 2.608 12 S HA 0.246 4.716 4.470 0.000 0.000 0.261 12 S C 1.060 175.714 174.600 0.091 0.000 1.314 12 S CA -0.510 57.741 58.200 0.084 0.000 0.992 12 S CB 0.318 63.582 63.200 0.107 0.000 0.935 12 S HN 0.637 nan 8.310 nan 0.000 0.564 13 L N -0.250 121.027 121.223 0.091 0.000 2.083 13 L HA -0.086 4.254 4.340 0.000 0.000 0.209 13 L C 2.439 179.370 176.870 0.101 0.000 1.083 13 L CA 1.726 56.616 54.840 0.083 0.000 0.752 13 L CB -0.771 41.332 42.059 0.074 0.000 0.899 13 L HN 0.836 nan 8.230 nan 0.000 0.433 14 Y N 1.170 121.480 120.300 0.017 0.000 2.181 14 Y HA -0.282 4.268 4.550 0.000 0.000 0.288 14 Y C 2.701 178.603 175.900 0.004 0.000 1.146 14 Y CA 1.657 59.760 58.100 0.006 0.000 1.164 14 Y CB -0.189 38.271 38.460 -0.000 0.000 0.982 14 Y HN 0.186 nan 8.280 nan 0.000 0.515 15 Q N -0.186 119.617 119.800 0.005 0.000 2.079 15 Q HA -0.162 4.178 4.340 0.000 0.000 0.200 15 Q C 2.288 178.272 176.000 -0.027 0.000 0.974 15 Q CA 1.835 57.610 55.803 -0.047 0.000 0.840 15 Q CB -0.229 28.555 28.738 0.077 0.000 0.898 15 Q HN 0.506 nan 8.270 nan 0.000 0.430 16 L N 0.630 121.885 121.223 0.053 0.000 2.131 16 L HA -0.198 4.142 4.340 0.000 0.000 0.210 16 L C 2.029 178.941 176.870 0.070 0.000 1.092 16 L CA 1.094 56.022 54.840 0.146 0.000 0.759 16 L CB -0.354 41.761 42.059 0.094 0.000 0.903 16 L HN 0.259 nan 8.230 nan 0.000 0.435 17 E N -0.070 120.076 120.200 -0.090 0.000 2.333 17 E HA -0.230 4.120 4.350 0.000 0.000 0.198 17 E C 1.655 178.106 176.600 -0.249 0.000 1.007 17 E CA 0.611 56.922 56.400 -0.149 0.000 0.845 17 E CB -0.131 29.455 29.700 -0.189 0.000 0.766 17 E HN 0.373 nan 8.360 nan 0.000 0.507 18 N N 0.116 118.569 118.700 -0.411 0.000 2.289 18 N HA -0.174 4.566 4.740 0.000 0.000 0.184 18 N C 0.720 175.875 175.510 -0.592 0.000 1.016 18 N CA 1.146 53.856 53.050 -0.567 0.000 0.872 18 N CB -0.018 38.005 38.487 -0.773 0.000 0.973 18 N HN 0.241 nan 8.380 nan 0.000 0.433 19 Y N -0.729 119.522 120.300 -0.082 0.000 2.466 19 Y HA 0.302 4.853 4.550 0.000 0.000 0.272 19 Y C 0.983 176.857 175.900 -0.044 0.000 1.169 19 Y CA -0.738 57.331 58.100 -0.053 0.000 1.285 19 Y CB -0.478 37.956 38.460 -0.043 0.000 1.078 19 Y HN -0.045 nan 8.280 nan 0.000 0.523 20 C N 1.332 120.647 119.300 0.026 0.000 2.657 20 C HA 0.118 4.578 4.460 0.000 0.000 0.404 20 C C 1.132 176.121 174.990 -0.002 0.000 1.291 20 C CA -0.854 58.171 59.018 0.012 0.000 2.218 20 C CB -0.244 27.489 27.740 -0.011 0.000 2.687 20 C HN 0.419 nan 8.230 nan 0.000 0.634 21 N N 0.000 118.703 118.700 0.005 0.000 1.763 21 N HA 0.000 4.740 4.740 0.000 0.000 0.220 21 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 21 N CB 0.000 38.490 38.487 0.005 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667