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 2wc0_1_E 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 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 2 I N -0.011 120.555 120.570 -0.005 0.000 2.970 2 I HA 0.499 4.669 4.170 0.000 0.000 0.310 2 I C 1.048 177.162 176.117 -0.004 0.000 1.010 2 I CA -1.208 60.090 61.300 -0.003 0.000 1.228 2 I CB 1.021 39.021 38.000 0.000 0.000 1.433 2 I HN 0.433 nan 8.210 nan 0.000 0.573 3 V N 1.187 121.100 119.914 -0.002 0.000 2.452 3 V HA 0.060 4.180 4.120 0.000 0.000 0.286 3 V C 0.541 176.634 176.094 -0.001 0.000 0.995 3 V CA -0.659 61.640 62.300 -0.002 0.000 1.116 3 V CB -1.487 30.337 31.823 0.002 0.000 0.954 3 V HN 0.811 nan 8.190 nan 0.000 0.473 4 E N 3.436 123.631 120.200 -0.008 0.000 2.461 4 E HA -0.056 4.294 4.350 0.000 0.000 0.263 4 E C 0.679 177.287 176.600 0.012 0.000 1.143 4 E CA -0.238 56.157 56.400 -0.008 0.000 0.994 4 E CB 0.737 30.415 29.700 -0.037 0.000 0.973 4 E HN 0.721 nan 8.360 nan 0.000 0.457 5 Q N 0.243 120.062 119.800 0.032 0.000 2.118 5 Q HA -0.216 4.124 4.340 0.000 0.000 0.211 5 Q C 1.928 177.961 176.000 0.056 0.000 0.998 5 Q CA 2.175 58.008 55.803 0.051 0.000 0.872 5 Q CB -0.238 28.547 28.738 0.079 0.000 0.925 5 Q HN 0.640 nan 8.270 nan 0.000 0.414 6 c N -0.637 118.005 118.600 0.070 0.000 2.511 6 c HA -0.026 4.544 4.570 0.000 0.000 0.277 6 c C 2.697 176.809 174.090 0.037 0.000 1.451 6 c CA -0.132 56.239 56.329 0.071 0.000 1.735 6 c CB -1.487 41.088 42.510 0.108 0.000 1.704 6 c HN 0.685 nan 8.230 nan 0.000 0.571 7 C N -0.736 118.576 119.300 0.020 0.000 2.541 7 C HA -0.009 4.451 4.460 0.000 0.000 0.284 7 C C 2.960 177.959 174.990 0.014 0.000 1.341 7 C CA 1.635 60.660 59.018 0.011 0.000 1.732 7 C CB -1.244 26.495 27.740 -0.000 0.000 2.126 7 C HN 0.560 nan 8.230 nan 0.000 0.505 8 T N 0.560 115.124 114.554 0.016 0.000 2.812 8 T HA 0.069 4.419 4.350 0.000 0.000 0.264 8 T C 0.813 175.523 174.700 0.017 0.000 1.042 8 T CA 1.688 63.797 62.100 0.015 0.000 1.140 8 T CB -0.181 68.696 68.868 0.014 0.000 0.870 8 T HN 0.599 nan 8.240 nan 0.000 0.445 9 S N -0.333 115.381 115.700 0.023 0.000 2.704 9 S HA 0.658 5.128 4.470 0.000 0.000 0.305 9 S C -0.591 174.027 174.600 0.029 0.000 1.107 9 S CA -0.787 57.428 58.200 0.024 0.000 0.993 9 S CB 1.589 64.805 63.200 0.027 0.000 1.110 9 S HN 0.315 nan 8.310 nan 0.000 0.534 10 I N 1.135 121.722 120.570 0.027 0.000 2.428 10 I HA 0.349 4.519 4.170 0.000 0.000 0.296 10 I C -0.475 175.666 176.117 0.039 0.000 0.985 10 I CA -0.367 60.952 61.300 0.031 0.000 1.260 10 I CB 0.869 38.883 38.000 0.023 0.000 1.389 10 I HN 0.521 nan 8.210 nan 0.000 0.484 11 c N 3.198 121.829 118.600 0.051 0.000 2.486 11 c HA 0.533 5.103 4.570 0.000 0.000 0.348 11 c C 0.711 174.836 174.090 0.059 0.000 1.203 11 c CA -0.740 55.626 56.329 0.062 0.000 1.911 11 c CB 1.358 43.924 42.510 0.092 0.000 2.340 11 c HN 0.862 nan 8.230 nan 0.000 0.511 12 S N 1.134 116.872 115.700 0.064 0.000 2.617 12 S HA 0.163 4.633 4.470 0.000 0.000 0.259 12 S C 1.015 175.660 174.600 0.076 0.000 1.301 12 S CA -0.478 57.763 58.200 0.069 0.000 0.984 12 S CB 0.246 63.495 63.200 0.083 0.000 0.954 12 S HN 0.723 nan 8.310 nan 0.000 0.572 13 L N -0.015 121.250 121.223 0.071 0.000 2.131 13 L HA -0.078 4.262 4.340 0.000 0.000 0.210 13 L C 2.027 178.922 176.870 0.041 0.000 1.092 13 L CA 1.813 56.685 54.840 0.052 0.000 0.759 13 L CB -0.979 41.103 42.059 0.037 0.000 0.903 13 L HN 0.913 nan 8.230 nan 0.000 0.435 14 Y N 1.152 121.434 120.300 -0.029 0.000 2.049 14 Y HA -0.349 4.201 4.550 -0.000 0.000 0.277 14 Y C 2.900 178.732 175.900 -0.113 0.000 1.143 14 Y CA 2.266 60.331 58.100 -0.058 0.000 1.115 14 Y CB -0.322 38.107 38.460 -0.052 0.000 0.975 14 Y HN 0.251 nan 8.280 nan 0.000 0.487 15 Q N -0.202 119.693 119.800 0.159 0.000 2.133 15 Q HA -0.267 4.073 4.340 0.000 0.000 0.208 15 Q C 2.361 178.180 176.000 -0.302 0.000 0.991 15 Q CA 2.063 57.844 55.803 -0.037 0.000 0.867 15 Q CB -0.426 28.341 28.738 0.048 0.000 0.911 15 Q HN 0.552 nan 8.270 nan 0.000 0.417 16 L N 0.468 121.656 121.223 -0.059 0.000 1.973 16 L HA -0.205 4.135 4.340 0.000 0.000 0.208 16 L C 2.182 179.093 176.870 0.068 0.000 1.073 16 L CA 1.442 56.351 54.840 0.115 0.000 0.746 16 L CB -0.403 41.737 42.059 0.134 0.000 0.891 16 L HN 0.261 nan 8.230 nan 0.000 0.433 17 E N -0.271 119.891 120.200 -0.064 0.000 2.265 17 E HA -0.251 4.099 4.350 0.000 0.000 0.196 17 E C 1.425 177.894 176.600 -0.219 0.000 0.996 17 E CA 0.949 57.288 56.400 -0.102 0.000 0.832 17 E CB -0.415 29.194 29.700 -0.152 0.000 0.756 17 E HN 0.421 nan 8.360 nan 0.000 0.491 18 N N -0.175 118.277 118.700 -0.414 0.000 2.651 18 N HA -0.159 4.581 4.740 0.000 0.000 0.193 18 N C 0.471 175.749 175.510 -0.386 0.000 1.149 18 N CA 0.687 53.464 53.050 -0.455 0.000 0.933 18 N CB 0.058 38.260 38.487 -0.476 0.000 0.974 18 N HN 0.196 nan 8.380 nan 0.000 0.448 19 Y N -1.674 118.593 120.300 -0.055 0.000 2.497 19 Y HA 0.168 4.718 4.550 0.000 0.000 0.265 19 Y C 1.960 177.840 175.900 -0.033 0.000 1.111 19 Y CA -0.243 57.839 58.100 -0.031 0.000 1.288 19 Y CB -0.238 38.210 38.460 -0.020 0.000 1.082 19 Y HN 0.230 nan 8.280 nan 0.000 0.536 20 C N -0.007 119.335 119.300 0.071 0.000 2.562 20 C HA 0.488 4.948 4.460 0.000 0.000 0.266 20 C C 1.214 176.205 174.990 0.003 0.000 1.382 20 C CA 0.537 59.573 59.018 0.031 0.000 1.742 20 C CB -2.185 25.559 27.740 0.006 0.000 1.812 20 C HN 0.571 nan 8.230 nan 0.000 0.559 21 N N 0.000 118.692 118.700 -0.013 0.000 1.763 21 N HA 0.000 4.740 4.740 0.000 0.000 0.220 21 N CA 0.000 nan 53.050 nan 0.000 0.885 21 N CB 0.000 nan 38.487 nan 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667