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_g 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 0.000 174.914 174.900 0.023 0.000 0.946 1 G CA 0.000 45.150 45.100 0.083 0.000 0.502 2 I N 0.088 120.551 120.570 -0.179 0.000 2.286 2 I HA -0.112 4.058 4.170 0.000 0.000 0.248 2 I C 2.380 178.375 176.117 -0.204 0.000 1.115 2 I CA 1.393 62.427 61.300 -0.444 0.000 1.392 2 I CB -0.029 37.369 38.000 -1.003 0.000 1.065 2 I HN 0.232 nan 8.210 nan 0.000 0.418 3 V N 0.888 120.720 119.914 -0.138 0.000 2.358 3 V HA -0.243 3.877 4.120 0.000 0.000 0.246 3 V C 2.279 178.347 176.094 -0.043 0.000 1.047 3 V CA 1.925 64.175 62.300 -0.083 0.000 1.035 3 V CB -0.635 31.150 31.823 -0.065 0.000 0.658 3 V HN 0.404 nan 8.190 nan 0.000 0.452 4 E N -0.134 120.051 120.200 -0.025 0.000 2.072 4 E HA -0.244 4.107 4.350 0.000 0.000 0.191 4 E C 2.259 178.864 176.600 0.008 0.000 0.985 4 E CA 1.386 57.784 56.400 -0.003 0.000 0.801 4 E CB -0.215 29.490 29.700 0.009 0.000 0.750 4 E HN 0.624 nan 8.360 nan 0.000 0.452 5 Q N -0.751 119.061 119.800 0.020 0.000 2.083 5 Q HA -0.100 4.240 4.340 0.000 0.000 0.198 5 Q C 1.114 177.131 176.000 0.028 0.000 0.969 5 Q CA 1.518 57.348 55.803 0.045 0.000 0.838 5 Q CB 0.139 28.942 28.738 0.108 0.000 0.900 5 Q HN 0.361 nan 8.270 nan 0.000 0.436 6 c N -1.344 117.255 118.600 -0.002 0.000 3.392 6 c HA 0.296 4.867 4.570 0.000 0.000 0.301 6 c C 1.853 175.932 174.090 -0.017 0.000 1.354 6 c CA -0.699 55.626 56.329 -0.007 0.000 1.732 6 c CB -0.354 42.139 42.510 -0.027 0.000 2.269 6 c HN 0.599 nan 8.230 nan 0.000 0.673 7 C N 1.420 120.707 119.300 -0.022 0.000 2.780 7 C HA 0.041 4.501 4.460 0.000 0.000 0.267 7 C C 2.688 177.673 174.990 -0.009 0.000 1.266 7 C CA 1.242 60.249 59.018 -0.019 0.000 1.709 7 C CB -1.441 26.284 27.740 -0.026 0.000 1.975 7 C HN 0.798 nan 8.230 nan 0.000 0.582 8 T N -3.456 111.096 114.554 -0.003 0.000 3.044 8 T HA 0.113 4.463 4.350 0.000 0.000 0.255 8 T C 0.650 175.354 174.700 0.006 0.000 1.073 8 T CA 0.516 62.617 62.100 0.002 0.000 1.125 8 T CB 0.198 69.068 68.868 0.004 0.000 0.908 8 T HN 0.249 nan 8.240 nan 0.000 0.480 9 S N -0.592 115.113 115.700 0.009 0.000 2.556 9 S HA 0.611 5.081 4.470 0.000 0.000 0.271 9 S C -1.075 173.534 174.600 0.016 0.000 1.135 9 S CA -0.948 57.260 58.200 0.013 0.000 0.858 9 S CB 1.159 64.370 63.200 0.018 0.000 1.114 9 S HN 0.390 nan 8.310 nan 0.000 0.468 10 I N 2.616 123.196 120.570 0.017 0.000 2.598 10 I HA 0.129 4.300 4.170 0.000 0.000 0.284 10 I C 0.173 176.308 176.117 0.031 0.000 1.140 10 I CA -0.037 61.275 61.300 0.020 0.000 1.420 10 I CB 0.232 38.243 38.000 0.018 0.000 1.387 10 I HN 0.485 nan 8.210 nan 0.000 0.553 11 c N 5.811 124.433 118.600 0.036 0.000 2.452 11 c HA 0.291 4.861 4.570 0.000 0.000 0.379 11 c C 1.004 175.129 174.090 0.059 0.000 1.275 11 c CA -0.664 55.699 56.329 0.056 0.000 2.056 11 c CB 0.224 42.775 42.510 0.068 0.000 2.506 11 c HN 0.903 nan 8.230 nan 0.000 0.560 12 S N 3.569 119.314 115.700 0.074 0.000 2.596 12 S HA 0.192 4.662 4.470 0.000 0.000 0.260 12 S C 1.051 175.704 174.600 0.089 0.000 1.336 12 S CA -0.397 57.852 58.200 0.082 0.000 0.993 12 S CB 0.288 63.551 63.200 0.106 0.000 0.923 12 S HN 0.643 nan 8.310 nan 0.000 0.567 13 L N 0.011 121.287 121.223 0.088 0.000 2.083 13 L HA -0.094 4.246 4.340 0.000 0.000 0.209 13 L C 2.434 179.363 176.870 0.098 0.000 1.083 13 L CA 1.765 56.654 54.840 0.082 0.000 0.752 13 L CB -0.686 41.416 42.059 0.072 0.000 0.899 13 L HN 0.845 nan 8.230 nan 0.000 0.433 14 Y N 0.947 121.259 120.300 0.021 0.000 2.181 14 Y HA -0.302 4.248 4.550 0.000 0.000 0.288 14 Y C 2.711 178.619 175.900 0.014 0.000 1.146 14 Y CA 1.683 59.791 58.100 0.012 0.000 1.164 14 Y CB -0.213 38.250 38.460 0.004 0.000 0.982 14 Y HN 0.185 nan 8.280 nan 0.000 0.515 15 Q N -0.146 119.683 119.800 0.047 0.000 2.096 15 Q HA -0.211 4.130 4.340 0.000 0.000 0.204 15 Q C 2.293 178.297 176.000 0.007 0.000 0.982 15 Q CA 2.040 57.840 55.803 -0.005 0.000 0.850 15 Q CB -0.336 28.458 28.738 0.093 0.000 0.901 15 Q HN 0.512 nan 8.270 nan 0.000 0.422 16 L N 0.606 121.874 121.223 0.076 0.000 2.131 16 L HA -0.198 4.143 4.340 0.000 0.000 0.210 16 L C 2.078 179.008 176.870 0.100 0.000 1.092 16 L CA 1.049 55.988 54.840 0.165 0.000 0.759 16 L CB -0.383 41.732 42.059 0.094 0.000 0.903 16 L HN 0.285 nan 8.230 nan 0.000 0.435 17 E N -0.081 120.076 120.200 -0.072 0.000 2.268 17 E HA -0.218 4.133 4.350 0.000 0.000 0.195 17 E C 1.696 178.163 176.600 -0.222 0.000 0.995 17 E CA 0.577 56.894 56.400 -0.138 0.000 0.836 17 E CB -0.101 29.473 29.700 -0.209 0.000 0.763 17 E HN 0.378 nan 8.360 nan 0.000 0.491 18 N N 0.282 118.767 118.700 -0.358 0.000 2.258 18 N HA -0.195 4.545 4.740 0.000 0.000 0.187 18 N C 0.764 175.967 175.510 -0.512 0.000 1.012 18 N CA 1.259 54.004 53.050 -0.508 0.000 0.870 18 N CB -0.078 37.975 38.487 -0.724 0.000 0.977 18 N HN 0.245 nan 8.380 nan 0.000 0.434 19 Y N -0.736 119.516 120.300 -0.080 0.000 2.457 19 Y HA 0.303 4.853 4.550 0.000 0.000 0.263 19 Y C 0.974 176.847 175.900 -0.044 0.000 1.164 19 Y CA -0.727 57.341 58.100 -0.052 0.000 1.274 19 Y CB -0.389 38.047 38.460 -0.041 0.000 1.097 19 Y HN -0.043 nan 8.280 nan 0.000 0.523 20 C N 1.404 120.725 119.300 0.035 0.000 2.700 20 C HA 0.056 4.516 4.460 0.000 0.000 0.397 20 C C 1.057 176.047 174.990 -0.000 0.000 1.301 20 C CA -0.800 58.227 59.018 0.015 0.000 2.219 20 C CB -0.503 27.231 27.740 -0.011 0.000 2.699 20 C HN 0.507 nan 8.230 nan 0.000 0.669 21 N N 0.000 118.703 118.700 0.005 0.000 1.763 21 N HA 0.000 4.740 4.740 0.000 0.000 0.220 21 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 21 N CB 0.000 38.489 38.487 0.004 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667