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_U 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 0.000 174.923 174.900 0.039 0.000 0.946 1 G CA 0.000 45.151 45.100 0.086 0.000 0.502 2 I N -0.019 120.463 120.570 -0.147 0.000 2.208 2 I HA -0.165 4.006 4.170 0.001 0.000 0.245 2 I C 2.495 178.492 176.117 -0.198 0.000 1.097 2 I CA 1.660 62.693 61.300 -0.445 0.000 1.363 2 I CB -0.014 37.470 38.000 -0.860 0.000 1.051 2 I HN 0.261 nan 8.210 nan 0.000 0.413 3 V N 0.817 120.654 119.914 -0.128 0.000 2.358 3 V HA -0.246 3.875 4.120 0.001 0.000 0.246 3 V C 2.352 178.423 176.094 -0.039 0.000 1.047 3 V CA 1.935 64.188 62.300 -0.078 0.000 1.035 3 V CB -0.726 31.061 31.823 -0.059 0.000 0.658 3 V HN 0.413 nan 8.190 nan 0.000 0.452 4 E N 0.083 120.271 120.200 -0.019 0.000 2.051 4 E HA -0.259 4.091 4.350 0.001 0.000 0.192 4 E C 2.192 178.802 176.600 0.016 0.000 0.991 4 E CA 1.541 57.943 56.400 0.003 0.000 0.799 4 E CB -0.386 29.323 29.700 0.016 0.000 0.748 4 E HN 0.655 nan 8.360 nan 0.000 0.449 5 Q N -0.793 119.027 119.800 0.033 0.000 2.119 5 Q HA -0.096 4.244 4.340 0.001 0.000 0.201 5 Q C 0.954 176.976 176.000 0.037 0.000 0.972 5 Q CA 1.560 57.399 55.803 0.059 0.000 0.847 5 Q CB 0.091 28.911 28.738 0.137 0.000 0.903 5 Q HN 0.361 nan 8.270 nan 0.000 0.433 6 c N -1.356 117.247 118.600 0.005 0.000 3.336 6 c HA 0.307 4.877 4.570 0.001 0.000 0.291 6 c C 1.741 175.822 174.090 -0.015 0.000 1.363 6 c CA -0.720 55.607 56.329 -0.002 0.000 1.737 6 c CB -0.349 42.148 42.510 -0.020 0.000 2.274 6 c HN 0.596 nan 8.230 nan 0.000 0.663 7 C N 1.333 120.622 119.300 -0.018 0.000 2.780 7 C HA 0.048 4.508 4.460 0.001 0.000 0.267 7 C C 2.650 177.635 174.990 -0.008 0.000 1.266 7 C CA 1.213 60.220 59.018 -0.018 0.000 1.709 7 C CB -1.322 26.403 27.740 -0.024 0.000 1.975 7 C HN 0.810 nan 8.230 nan 0.000 0.582 8 T N -2.134 112.419 114.554 -0.002 0.000 2.904 8 T HA 0.071 4.421 4.350 0.001 0.000 0.243 8 T C 0.828 175.531 174.700 0.005 0.000 1.024 8 T CA 0.675 62.777 62.100 0.002 0.000 1.158 8 T CB -0.130 68.740 68.868 0.004 0.000 0.867 8 T HN 0.250 nan 8.240 nan 0.000 0.429 9 S N 0.512 116.218 115.700 0.010 0.000 2.593 9 S HA 0.629 5.099 4.470 0.001 0.000 0.297 9 S C -0.082 174.526 174.600 0.014 0.000 1.112 9 S CA -0.804 57.403 58.200 0.012 0.000 1.043 9 S CB 0.942 64.152 63.200 0.017 0.000 1.054 9 S HN 0.383 nan 8.310 nan 0.000 0.516 10 I N 1.929 122.506 120.570 0.013 0.000 2.587 10 I HA 0.054 4.224 4.170 0.001 0.000 0.284 10 I C -0.111 176.019 176.117 0.022 0.000 1.134 10 I CA -0.084 61.223 61.300 0.012 0.000 1.410 10 I CB -0.062 37.943 38.000 0.007 0.000 1.392 10 I HN 0.438 nan 8.210 nan 0.000 0.545 11 c N 5.667 124.282 118.600 0.025 0.000 2.388 11 c HA 0.354 4.924 4.570 0.001 0.000 0.362 11 c C 1.003 175.111 174.090 0.030 0.000 1.266 11 c CA -0.595 55.760 56.329 0.044 0.000 2.028 11 c CB 0.534 43.084 42.510 0.067 0.000 2.440 11 c HN 0.894 nan 8.230 nan 0.000 0.547 12 S N 3.162 118.885 115.700 0.039 0.000 2.655 12 S HA 0.366 4.837 4.470 0.001 0.000 0.265 12 S C 0.968 175.554 174.600 -0.024 0.000 1.240 12 S CA -0.606 57.597 58.200 0.004 0.000 0.986 12 S CB 0.355 63.579 63.200 0.040 0.000 0.985 12 S HN 0.641 nan 8.310 nan 0.000 0.562 13 L N -0.271 120.872 121.223 -0.132 0.000 2.131 13 L HA -0.100 4.241 4.340 0.001 0.000 0.210 13 L C 2.229 179.029 176.870 -0.116 0.000 1.092 13 L CA 1.360 56.104 54.840 -0.160 0.000 0.759 13 L CB -0.709 41.188 42.059 -0.270 0.000 0.903 13 L HN 0.707 nan 8.230 nan 0.000 0.435 14 Y N 0.292 120.607 120.300 0.025 0.000 2.181 14 Y HA -0.250 4.301 4.550 0.001 0.000 0.288 14 Y C 2.768 178.681 175.900 0.021 0.000 1.146 14 Y CA 0.964 59.075 58.100 0.018 0.000 1.164 14 Y CB -0.737 37.729 38.460 0.009 0.000 0.982 14 Y HN 0.216 nan 8.280 nan 0.000 0.515 15 Q N -0.272 119.633 119.800 0.175 0.000 2.084 15 Q HA -0.160 4.180 4.340 0.001 0.000 0.202 15 Q C 2.250 178.338 176.000 0.146 0.000 0.978 15 Q CA 1.474 57.353 55.803 0.127 0.000 0.844 15 Q CB -0.351 28.457 28.738 0.117 0.000 0.898 15 Q HN 0.477 nan 8.270 nan 0.000 0.426 16 L N 0.683 122.003 121.223 0.163 0.000 2.141 16 L HA -0.145 4.196 4.340 0.001 0.000 0.209 16 L C 2.497 179.501 176.870 0.223 0.000 1.094 16 L CA 0.686 55.674 54.840 0.247 0.000 0.763 16 L CB -0.361 41.772 42.059 0.123 0.000 0.908 16 L HN 0.281 nan 8.230 nan 0.000 0.437 17 E N 0.766 121.041 120.200 0.124 0.000 2.267 17 E HA -0.228 4.122 4.350 0.001 0.000 0.197 17 E C 1.481 178.108 176.600 0.046 0.000 0.998 17 E CA 0.850 57.305 56.400 0.092 0.000 0.830 17 E CB -0.052 29.711 29.700 0.105 0.000 0.751 17 E HN 0.536 nan 8.360 nan 0.000 0.491 18 N N -0.132 118.554 118.700 -0.024 0.000 2.443 18 N HA -0.163 4.578 4.740 0.001 0.000 0.184 18 N C 0.766 176.109 175.510 -0.279 0.000 1.037 18 N CA 0.784 53.724 53.050 -0.183 0.000 0.896 18 N CB -0.173 38.134 38.487 -0.300 0.000 0.959 18 N HN 0.354 nan 8.380 nan 0.000 0.442 19 Y N 0.016 120.327 120.300 0.018 0.000 2.457 19 Y HA 0.201 4.751 4.550 0.000 0.000 0.263 19 Y C 1.180 177.087 175.900 0.010 0.000 1.164 19 Y CA -0.740 57.367 58.100 0.012 0.000 1.274 19 Y CB -0.073 38.392 38.460 0.009 0.000 1.097 19 Y HN -0.089 nan 8.280 nan 0.000 0.523 20 C N 1.274 120.645 119.300 0.118 0.000 2.700 20 C HA 0.054 4.515 4.460 0.001 0.000 0.397 20 C C 1.179 176.201 174.990 0.052 0.000 1.301 20 C CA -0.799 58.264 59.018 0.076 0.000 2.219 20 C CB -0.380 27.392 27.740 0.054 0.000 2.699 20 C HN 0.458 nan 8.230 nan 0.000 0.669 21 N N 0.000 118.725 118.700 0.042 0.000 1.763 21 N HA 0.000 4.741 4.740 0.001 0.000 0.220 21 N CA 0.000 53.068 53.050 0.030 0.000 0.885 21 N CB 0.000 38.503 38.487 0.027 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667