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 2omg_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 3.954 3.960 -0.011 0.000 0.244 1 G C 0.000 174.911 174.900 0.019 0.000 0.946 1 G CA 0.000 45.142 45.100 0.070 0.000 0.502 2 I N 0.119 120.596 120.570 -0.155 0.000 2.361 2 I HA -0.115 4.049 4.170 -0.011 0.000 0.251 2 I C 2.367 178.345 176.117 -0.230 0.000 1.133 2 I CA 1.331 62.346 61.300 -0.475 0.000 1.413 2 I CB -0.007 37.394 38.000 -0.997 0.000 1.073 2 I HN 0.253 nan 8.210 nan 0.000 0.424 3 V N 0.763 120.591 119.914 -0.144 0.000 2.307 3 V HA -0.256 3.858 4.120 -0.011 0.000 0.245 3 V C 2.439 178.502 176.094 -0.052 0.000 1.045 3 V CA 2.094 64.340 62.300 -0.089 0.000 1.024 3 V CB -0.688 31.095 31.823 -0.065 0.000 0.651 3 V HN 0.439 nan 8.190 nan 0.000 0.449 4 E N 0.130 120.311 120.200 -0.032 0.000 2.085 4 E HA -0.225 4.119 4.350 -0.011 0.000 0.194 4 E C 2.269 178.869 176.600 0.000 0.000 0.994 4 E CA 1.464 57.859 56.400 -0.009 0.000 0.801 4 E CB -0.208 29.494 29.700 0.005 0.000 0.743 4 E HN 0.510 nan 8.360 nan 0.000 0.453 5 Q N -1.072 118.734 119.800 0.009 0.000 2.123 5 Q HA -0.012 4.321 4.340 -0.011 0.000 0.199 5 Q C 1.918 177.926 176.000 0.014 0.000 0.966 5 Q CA 1.330 57.154 55.803 0.035 0.000 0.845 5 Q CB -0.041 28.761 28.738 0.107 0.000 0.907 5 Q HN 0.400 nan 8.270 nan 0.000 0.439 6 c N -1.769 116.817 118.600 -0.024 0.000 3.392 6 c HA 0.243 4.806 4.570 -0.011 0.000 0.301 6 c C 2.056 176.128 174.090 -0.030 0.000 1.354 6 c CA -0.672 55.639 56.329 -0.028 0.000 1.732 6 c CB -0.297 42.176 42.510 -0.062 0.000 2.269 6 c HN 0.462 nan 8.230 nan 0.000 0.673 7 C N 1.210 120.491 119.300 -0.031 0.000 2.912 7 C HA 0.069 4.522 4.460 -0.011 0.000 0.274 7 C C 2.588 177.569 174.990 -0.015 0.000 1.248 7 C CA 1.090 60.092 59.018 -0.026 0.000 1.694 7 C CB -1.224 26.496 27.740 -0.033 0.000 2.024 7 C HN 0.791 nan 8.230 nan 0.000 0.605 8 T N -2.408 112.140 114.554 -0.009 0.000 3.021 8 T HA 0.104 4.447 4.350 -0.011 0.000 0.245 8 T C 0.731 175.431 174.700 0.001 0.000 1.028 8 T CA 0.517 62.615 62.100 -0.003 0.000 1.139 8 T CB -0.003 68.864 68.868 -0.001 0.000 0.884 8 T HN 0.248 nan 8.240 nan 0.000 0.457 9 S N 0.759 116.461 115.700 0.004 0.000 2.532 9 S HA 0.671 5.135 4.470 -0.011 0.000 0.301 9 S C -0.599 174.007 174.600 0.010 0.000 1.083 9 S CA -0.791 57.414 58.200 0.009 0.000 1.025 9 S CB 1.874 65.082 63.200 0.014 0.000 1.056 9 S HN 0.443 nan 8.310 nan 0.000 0.494 10 I N 1.616 122.194 120.570 0.013 0.000 2.634 10 I HA 0.211 4.375 4.170 -0.011 0.000 0.284 10 I C -0.603 175.529 176.117 0.025 0.000 1.124 10 I CA 0.111 61.419 61.300 0.014 0.000 1.417 10 I CB 0.263 38.271 38.000 0.014 0.000 1.396 10 I HN 0.572 nan 8.210 nan 0.000 0.571 11 c N 6.398 125.013 118.600 0.026 0.000 2.329 11 c HA 0.527 5.090 4.570 -0.011 0.000 0.329 11 c C 0.545 174.664 174.090 0.049 0.000 1.275 11 c CA -0.624 55.730 56.329 0.043 0.000 1.726 11 c CB 0.410 42.947 42.510 0.046 0.000 2.291 11 c HN 0.898 nan 8.230 nan 0.000 0.514 12 S N 3.531 119.271 115.700 0.067 0.000 2.617 12 S HA 0.230 4.694 4.470 -0.011 0.000 0.259 12 S C 1.124 175.774 174.600 0.084 0.000 1.301 12 S CA -0.437 57.811 58.200 0.079 0.000 0.984 12 S CB 0.339 63.606 63.200 0.111 0.000 0.954 12 S HN 0.504 nan 8.310 nan 0.000 0.572 13 L N 0.131 121.407 121.223 0.089 0.000 2.046 13 L HA -0.047 4.287 4.340 -0.011 0.000 0.208 13 L C 2.320 179.258 176.870 0.114 0.000 1.077 13 L CA 1.875 56.767 54.840 0.087 0.000 0.747 13 L CB -2.305 39.801 42.059 0.078 0.000 0.896 13 L HN 0.917 nan 8.230 nan 0.000 0.432 14 Y N 1.146 121.461 120.300 0.025 0.000 2.128 14 Y HA -0.280 4.270 4.550 -0.001 0.000 0.284 14 Y C 2.727 178.641 175.900 0.024 0.000 1.154 14 Y CA 1.804 59.915 58.100 0.017 0.000 1.149 14 Y CB -0.315 38.150 38.460 0.009 0.000 0.976 14 Y HN 0.301 nan 8.280 nan 0.000 0.505 15 Q N -0.166 119.587 119.800 -0.078 0.000 2.084 15 Q HA -0.169 4.165 4.340 -0.011 0.000 0.202 15 Q C 2.325 178.325 176.000 -0.001 0.000 0.978 15 Q CA 1.923 57.656 55.803 -0.117 0.000 0.844 15 Q CB -0.276 28.477 28.738 0.025 0.000 0.898 15 Q HN 0.509 nan 8.270 nan 0.000 0.426 16 L N 0.533 121.796 121.223 0.066 0.000 2.083 16 L HA -0.187 4.146 4.340 -0.011 0.000 0.209 16 L C 2.389 179.335 176.870 0.126 0.000 1.083 16 L CA 1.093 56.024 54.840 0.152 0.000 0.752 16 L CB -0.374 41.735 42.059 0.084 0.000 0.899 16 L HN 0.290 nan 8.230 nan 0.000 0.433 17 E N 0.606 120.803 120.200 -0.005 0.000 2.265 17 E HA -0.272 4.071 4.350 -0.011 0.000 0.196 17 E C 1.832 178.349 176.600 -0.138 0.000 0.996 17 E CA 0.985 57.360 56.400 -0.042 0.000 0.832 17 E CB 0.020 29.703 29.700 -0.029 0.000 0.756 17 E HN 0.411 nan 8.360 nan 0.000 0.491 18 N N -0.410 118.116 118.700 -0.290 0.000 2.192 18 N HA -0.219 4.515 4.740 -0.011 0.000 0.188 18 N C 0.893 176.089 175.510 -0.524 0.000 1.013 18 N CA 1.436 54.192 53.050 -0.490 0.000 0.863 18 N CB -0.167 37.876 38.487 -0.741 0.000 0.990 18 N HN 0.256 nan 8.380 nan 0.000 0.430 19 Y N -0.532 119.723 120.300 -0.075 0.000 2.466 19 Y HA 0.290 4.834 4.550 -0.010 0.000 0.272 19 Y C 0.867 176.746 175.900 -0.035 0.000 1.169 19 Y CA -0.655 57.416 58.100 -0.048 0.000 1.285 19 Y CB -0.404 38.032 38.460 -0.041 0.000 1.078 19 Y HN 0.030 nan 8.280 nan 0.000 0.523 20 C N 1.889 121.209 119.300 0.034 0.000 2.657 20 C HA 0.071 4.524 4.460 -0.011 0.000 0.404 20 C C 0.967 175.957 174.990 -0.000 0.000 1.291 20 C CA -1.080 57.951 59.018 0.022 0.000 2.218 20 C CB -0.225 27.520 27.740 0.009 0.000 2.687 20 C HN 0.410 nan 8.230 nan 0.000 0.634 21 N N 0.000 118.705 118.700 0.008 0.000 1.763 21 N HA 0.000 4.734 4.740 -0.011 0.000 0.220 21 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 21 N CB 0.000 38.490 38.487 0.006 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667