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_a 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 0.002 0.000 0.244 1 G C 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.143 45.100 0.072 0.000 0.502 2 I N 0.409 120.845 120.570 -0.224 0.000 2.394 2 I HA -0.082 4.089 4.170 0.002 0.000 0.251 2 I C 2.476 178.469 176.117 -0.206 0.000 1.136 2 I CA 1.275 62.297 61.300 -0.463 0.000 1.425 2 I CB -0.048 37.339 38.000 -1.022 0.000 1.079 2 I HN 0.206 nan 8.210 nan 0.000 0.425 3 V N 0.909 120.738 119.914 -0.143 0.000 2.307 3 V HA -0.245 3.876 4.120 0.002 0.000 0.245 3 V C 2.329 178.396 176.094 -0.046 0.000 1.045 3 V CA 1.900 64.148 62.300 -0.086 0.000 1.024 3 V CB -0.653 31.129 31.823 -0.069 0.000 0.651 3 V HN 0.388 nan 8.190 nan 0.000 0.449 4 E N -0.021 120.162 120.200 -0.028 0.000 2.077 4 E HA -0.246 4.105 4.350 0.002 0.000 0.193 4 E C 2.199 178.803 176.600 0.006 0.000 0.989 4 E CA 1.480 57.877 56.400 -0.005 0.000 0.800 4 E CB -0.308 29.395 29.700 0.006 0.000 0.746 4 E HN 0.671 nan 8.360 nan 0.000 0.452 5 Q N -0.748 119.063 119.800 0.018 0.000 2.083 5 Q HA -0.101 4.240 4.340 0.002 0.000 0.198 5 Q C 1.139 177.156 176.000 0.028 0.000 0.969 5 Q CA 1.662 57.491 55.803 0.043 0.000 0.838 5 Q CB 0.058 28.857 28.738 0.103 0.000 0.900 5 Q HN 0.359 nan 8.270 nan 0.000 0.436 6 c N -1.132 117.468 118.600 0.001 0.000 3.228 6 c HA 0.304 4.875 4.570 0.002 0.000 0.290 6 c C 1.769 175.851 174.090 -0.013 0.000 1.301 6 c CA -0.675 55.653 56.329 -0.002 0.000 1.703 6 c CB -0.333 42.165 42.510 -0.020 0.000 2.141 6 c HN 0.610 nan 8.230 nan 0.000 0.656 7 C N 0.747 120.036 119.300 -0.018 0.000 2.926 7 C HA 0.079 4.540 4.460 0.002 0.000 0.272 7 C C 2.389 177.375 174.990 -0.007 0.000 1.249 7 C CA 0.583 59.591 59.018 -0.016 0.000 1.691 7 C CB -1.293 26.432 27.740 -0.025 0.000 1.983 7 C HN 0.695 nan 8.230 nan 0.000 0.615 8 T N 0.274 114.827 114.554 -0.001 0.000 3.021 8 T HA 0.056 4.408 4.350 0.002 0.000 0.245 8 T C 0.849 175.553 174.700 0.007 0.000 1.028 8 T CA 0.968 63.070 62.100 0.003 0.000 1.139 8 T CB 0.038 68.909 68.868 0.005 0.000 0.884 8 T HN 0.583 nan 8.240 nan 0.000 0.457 9 S N 0.245 115.952 115.700 0.011 0.000 2.632 9 S HA 0.673 5.144 4.470 0.002 0.000 0.289 9 S C -0.725 173.885 174.600 0.017 0.000 1.115 9 S CA -1.087 57.121 58.200 0.014 0.000 0.889 9 S CB 1.132 64.343 63.200 0.018 0.000 1.116 9 S HN 0.243 nan 8.310 nan 0.000 0.486 10 I N 1.488 122.069 120.570 0.019 0.000 2.517 10 I HA 0.149 4.320 4.170 0.002 0.000 0.285 10 I C 0.071 176.208 176.117 0.033 0.000 1.106 10 I CA -0.363 60.950 61.300 0.022 0.000 1.402 10 I CB -0.062 37.950 38.000 0.019 0.000 1.399 10 I HN 0.579 nan 8.210 nan 0.000 0.535 11 c N 5.663 124.286 118.600 0.039 0.000 2.527 11 c HA 0.260 4.831 4.570 0.002 0.000 0.396 11 c C 1.148 175.274 174.090 0.060 0.000 1.289 11 c CA -0.595 55.769 56.329 0.058 0.000 2.047 11 c CB 0.123 42.678 42.510 0.074 0.000 2.568 11 c HN 0.905 nan 8.230 nan 0.000 0.573 12 S N 3.560 119.305 115.700 0.075 0.000 2.608 12 S HA 0.249 4.720 4.470 0.002 0.000 0.261 12 S C 1.047 175.702 174.600 0.092 0.000 1.314 12 S CA -0.505 57.745 58.200 0.082 0.000 0.992 12 S CB 0.317 63.578 63.200 0.102 0.000 0.935 12 S HN 0.640 nan 8.310 nan 0.000 0.564 13 L N -0.114 121.165 121.223 0.092 0.000 2.083 13 L HA -0.096 4.245 4.340 0.002 0.000 0.209 13 L C 2.443 179.378 176.870 0.108 0.000 1.083 13 L CA 1.811 56.704 54.840 0.087 0.000 0.752 13 L CB -0.701 41.404 42.059 0.078 0.000 0.899 13 L HN 0.854 nan 8.230 nan 0.000 0.433 14 Y N 0.936 121.247 120.300 0.018 0.000 2.242 14 Y HA -0.265 4.286 4.550 0.001 0.000 0.291 14 Y C 2.702 178.606 175.900 0.007 0.000 1.137 14 Y CA 1.558 59.663 58.100 0.008 0.000 1.181 14 Y CB -0.166 38.295 38.460 0.001 0.000 0.989 14 Y HN 0.180 nan 8.280 nan 0.000 0.527 15 Q N -0.103 119.724 119.800 0.045 0.000 2.084 15 Q HA -0.188 4.154 4.340 0.002 0.000 0.202 15 Q C 2.278 178.271 176.000 -0.011 0.000 0.978 15 Q CA 1.893 57.684 55.803 -0.020 0.000 0.844 15 Q CB -0.257 28.531 28.738 0.083 0.000 0.898 15 Q HN 0.516 nan 8.270 nan 0.000 0.426 16 L N 0.617 121.877 121.223 0.061 0.000 2.131 16 L HA -0.200 4.141 4.340 0.002 0.000 0.210 16 L C 2.035 178.950 176.870 0.075 0.000 1.092 16 L CA 1.117 56.043 54.840 0.143 0.000 0.759 16 L CB -0.373 41.742 42.059 0.092 0.000 0.903 16 L HN 0.265 nan 8.230 nan 0.000 0.435 17 E N -0.115 120.038 120.200 -0.078 0.000 2.265 17 E HA -0.223 4.128 4.350 0.002 0.000 0.196 17 E C 1.626 178.087 176.600 -0.231 0.000 0.996 17 E CA 0.616 56.934 56.400 -0.137 0.000 0.832 17 E CB -0.152 29.438 29.700 -0.184 0.000 0.756 17 E HN 0.373 nan 8.360 nan 0.000 0.491 18 N N 0.114 118.588 118.700 -0.376 0.000 2.348 18 N HA -0.174 4.567 4.740 0.002 0.000 0.185 18 N C 0.655 175.831 175.510 -0.557 0.000 1.019 18 N CA 1.109 53.842 53.050 -0.527 0.000 0.880 18 N CB -0.004 38.060 38.487 -0.705 0.000 0.965 18 N HN 0.240 nan 8.380 nan 0.000 0.437 19 Y N -0.891 119.360 120.300 -0.081 0.000 2.457 19 Y HA 0.315 4.866 4.550 0.001 0.000 0.263 19 Y C 1.014 176.888 175.900 -0.044 0.000 1.164 19 Y CA -0.752 57.317 58.100 -0.053 0.000 1.274 19 Y CB -0.408 38.027 38.460 -0.042 0.000 1.097 19 Y HN -0.046 nan 8.280 nan 0.000 0.523 20 C N 1.747 121.067 119.300 0.033 0.000 2.700 20 C HA 0.075 4.537 4.460 0.002 0.000 0.397 20 C C 1.020 176.011 174.990 0.001 0.000 1.301 20 C CA -0.926 58.102 59.018 0.015 0.000 2.219 20 C CB -0.168 27.566 27.740 -0.010 0.000 2.699 20 C HN 0.399 nan 8.230 nan 0.000 0.669 21 N N 0.000 118.703 118.700 0.006 0.000 1.763 21 N HA 0.000 4.741 4.740 0.002 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