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_1 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 0.000 174.922 174.900 0.036 0.000 0.946 1 G CA 0.000 45.154 45.100 0.090 0.000 0.502 2 I N 0.315 120.798 120.570 -0.146 0.000 2.315 2 I HA -0.091 4.079 4.170 -0.000 0.000 0.248 2 I C 2.496 178.496 176.117 -0.193 0.000 1.117 2 I CA 1.343 62.400 61.300 -0.405 0.000 1.404 2 I CB -0.047 37.375 38.000 -0.963 0.000 1.071 2 I HN 0.203 nan 8.210 nan 0.000 0.419 3 V N 1.027 120.862 119.914 -0.131 0.000 2.358 3 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 3 V C 2.440 178.508 176.094 -0.044 0.000 1.047 3 V CA 2.164 64.415 62.300 -0.081 0.000 1.035 3 V CB -0.746 31.039 31.823 -0.063 0.000 0.658 3 V HN 0.536 nan 8.190 nan 0.000 0.452 4 E N 0.127 120.312 120.200 -0.025 0.000 2.051 4 E HA -0.315 4.035 4.350 -0.000 0.000 0.192 4 E C 2.281 178.885 176.600 0.008 0.000 0.991 4 E CA 1.890 58.288 56.400 -0.003 0.000 0.799 4 E CB -0.129 29.577 29.700 0.010 0.000 0.748 4 E HN 0.683 nan 8.360 nan 0.000 0.449 5 Q N -0.695 119.117 119.800 0.020 0.000 2.123 5 Q HA -0.095 4.245 4.340 -0.000 0.000 0.199 5 Q C 1.669 177.685 176.000 0.027 0.000 0.966 5 Q CA 1.639 57.468 55.803 0.044 0.000 0.845 5 Q CB 0.175 28.975 28.738 0.103 0.000 0.907 5 Q HN 0.416 nan 8.270 nan 0.000 0.439 6 c N -1.543 117.056 118.600 -0.002 0.000 3.228 6 c HA 0.275 4.845 4.570 -0.000 0.000 0.290 6 c C 1.888 175.968 174.090 -0.017 0.000 1.301 6 c CA -0.662 55.662 56.329 -0.008 0.000 1.703 6 c CB -0.283 42.209 42.510 -0.031 0.000 2.141 6 c HN 0.594 nan 8.230 nan 0.000 0.656 7 C N 0.582 119.869 119.300 -0.021 0.000 2.780 7 C HA 0.056 4.516 4.460 -0.000 0.000 0.267 7 C C 2.510 177.495 174.990 -0.008 0.000 1.266 7 C CA 0.665 59.672 59.018 -0.018 0.000 1.709 7 C CB -1.277 26.447 27.740 -0.026 0.000 1.975 7 C HN 0.668 nan 8.230 nan 0.000 0.582 8 T N 0.848 115.401 114.554 -0.003 0.000 2.939 8 T HA 0.034 4.383 4.350 -0.000 0.000 0.254 8 T C 0.868 175.571 174.700 0.005 0.000 1.041 8 T CA 1.245 63.346 62.100 0.002 0.000 1.142 8 T CB -0.000 68.871 68.868 0.005 0.000 0.874 8 T HN 0.634 nan 8.240 nan 0.000 0.452 9 S N -0.102 115.604 115.700 0.009 0.000 2.627 9 S HA 0.655 5.125 4.470 -0.000 0.000 0.283 9 S C -0.844 173.765 174.600 0.015 0.000 1.127 9 S CA -1.087 57.120 58.200 0.012 0.000 0.863 9 S CB 1.188 64.397 63.200 0.016 0.000 1.121 9 S HN 0.221 nan 8.310 nan 0.000 0.479 10 I N 1.458 122.038 120.570 0.017 0.000 2.436 10 I HA 0.156 4.326 4.170 -0.000 0.000 0.289 10 I C 0.065 176.200 176.117 0.030 0.000 1.083 10 I CA -0.362 60.949 61.300 0.019 0.000 1.372 10 I CB -0.022 37.989 38.000 0.017 0.000 1.408 10 I HN 0.595 nan 8.210 nan 0.000 0.516 11 c N 5.660 124.280 118.600 0.034 0.000 2.637 11 c HA 0.195 4.765 4.570 -0.000 0.000 0.418 11 c C 1.190 175.314 174.090 0.058 0.000 1.319 11 c CA -0.581 55.781 56.329 0.054 0.000 1.949 11 c CB -0.073 42.476 42.510 0.065 0.000 2.639 11 c HN 0.894 nan 8.230 nan 0.000 0.594 12 S N 3.829 119.573 115.700 0.074 0.000 2.589 12 S HA 0.213 4.682 4.470 -0.000 0.000 0.265 12 S C 1.049 175.702 174.600 0.090 0.000 1.342 12 S CA -0.485 57.764 58.200 0.083 0.000 1.005 12 S CB 0.321 63.584 63.200 0.106 0.000 0.909 12 S HN 0.631 nan 8.310 nan 0.000 0.555 13 L N 0.026 121.302 121.223 0.089 0.000 2.083 13 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 13 L C 2.429 179.356 176.870 0.095 0.000 1.083 13 L CA 1.817 56.705 54.840 0.081 0.000 0.752 13 L CB -0.790 41.313 42.059 0.073 0.000 0.899 13 L HN 0.837 nan 8.230 nan 0.000 0.433 14 Y N 1.110 121.422 120.300 0.021 0.000 2.181 14 Y HA -0.299 4.251 4.550 -0.000 0.000 0.288 14 Y C 2.755 178.663 175.900 0.013 0.000 1.146 14 Y CA 1.730 59.837 58.100 0.012 0.000 1.164 14 Y CB -0.208 38.254 38.460 0.004 0.000 0.982 14 Y HN 0.176 nan 8.280 nan 0.000 0.515 15 Q N -0.181 119.648 119.800 0.048 0.000 2.084 15 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 15 Q C 2.306 178.305 176.000 -0.001 0.000 0.978 15 Q CA 1.930 57.728 55.803 -0.008 0.000 0.844 15 Q CB -0.280 28.514 28.738 0.093 0.000 0.898 15 Q HN 0.514 nan 8.270 nan 0.000 0.426 16 L N 0.606 121.870 121.223 0.068 0.000 2.079 16 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 16 L C 2.073 178.992 176.870 0.081 0.000 1.081 16 L CA 1.124 56.056 54.840 0.153 0.000 0.752 16 L CB -0.351 41.763 42.059 0.092 0.000 0.896 16 L HN 0.265 nan 8.230 nan 0.000 0.433 17 E N -0.120 120.030 120.200 -0.084 0.000 2.333 17 E HA -0.234 4.116 4.350 -0.000 0.000 0.198 17 E C 1.687 178.141 176.600 -0.244 0.000 1.007 17 E CA 0.576 56.885 56.400 -0.151 0.000 0.845 17 E CB -0.113 29.457 29.700 -0.216 0.000 0.766 17 E HN 0.375 nan 8.360 nan 0.000 0.507 18 N N 0.190 118.664 118.700 -0.376 0.000 2.205 18 N HA -0.191 4.549 4.740 -0.000 0.000 0.186 18 N C 0.828 176.005 175.510 -0.554 0.000 1.015 18 N CA 1.279 54.007 53.050 -0.538 0.000 0.862 18 N CB -0.067 37.991 38.487 -0.714 0.000 0.986 18 N HN 0.256 nan 8.380 nan 0.000 0.429 19 Y N -0.553 119.698 120.300 -0.082 0.000 2.466 19 Y HA 0.285 4.835 4.550 -0.000 0.000 0.272 19 Y C 1.102 176.975 175.900 -0.046 0.000 1.169 19 Y CA -0.680 57.388 58.100 -0.053 0.000 1.285 19 Y CB -0.466 37.969 38.460 -0.042 0.000 1.078 19 Y HN -0.039 nan 8.280 nan 0.000 0.523 20 C N 1.575 120.891 119.300 0.026 0.000 2.700 20 C HA 0.047 4.507 4.460 -0.000 0.000 0.397 20 C C 0.996 175.983 174.990 -0.006 0.000 1.301 20 C CA -0.888 58.136 59.018 0.010 0.000 2.219 20 C CB -0.545 27.186 27.740 -0.015 0.000 2.699 20 C HN 0.500 nan 8.230 nan 0.000 0.669 21 N N 0.000 118.701 118.700 0.001 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 21 N CB 0.000 38.488 38.487 0.002 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667