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_C 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 -0.001 0.000 0.244 1 G C 0.000 174.917 174.900 0.029 0.000 0.946 1 G CA 0.000 45.137 45.100 0.061 0.000 0.502 2 I N 0.077 120.582 120.570 -0.109 0.000 2.286 2 I HA -0.101 4.069 4.170 -0.001 0.000 0.248 2 I C 2.448 178.461 176.117 -0.172 0.000 1.115 2 I CA 1.372 62.469 61.300 -0.337 0.000 1.392 2 I CB -0.048 37.436 38.000 -0.860 0.000 1.065 2 I HN 0.250 nan 8.210 nan 0.000 0.418 3 V N 2.258 122.100 119.914 -0.120 0.000 2.295 3 V HA -0.287 3.833 4.120 -0.001 0.000 0.246 3 V C 2.484 178.554 176.094 -0.040 0.000 1.049 3 V CA 2.368 64.623 62.300 -0.075 0.000 1.024 3 V CB -0.958 30.831 31.823 -0.057 0.000 0.648 3 V HN 0.620 nan 8.190 nan 0.000 0.447 4 E N 0.242 120.428 120.200 -0.022 0.000 2.150 4 E HA -0.313 4.037 4.350 -0.001 0.000 0.193 4 E C 2.157 178.761 176.600 0.006 0.000 0.985 4 E CA 1.469 57.867 56.400 -0.004 0.000 0.814 4 E CB -0.368 29.334 29.700 0.004 0.000 0.752 4 E HN 0.698 nan 8.360 nan 0.000 0.466 5 Q N 0.180 119.989 119.800 0.015 0.000 2.119 5 Q HA -0.090 4.250 4.340 -0.001 0.000 0.201 5 Q C 1.135 177.148 176.000 0.022 0.000 0.972 5 Q CA 1.725 57.551 55.803 0.038 0.000 0.847 5 Q CB 0.157 28.951 28.738 0.094 0.000 0.903 5 Q HN 0.403 nan 8.270 nan 0.000 0.433 6 c N -1.284 117.312 118.600 -0.007 0.000 3.491 6 c HA 0.334 4.904 4.570 -0.001 0.000 0.298 6 c C 1.349 175.428 174.090 -0.018 0.000 1.424 6 c CA -0.740 55.583 56.329 -0.011 0.000 1.772 6 c CB -0.281 42.208 42.510 -0.036 0.000 2.447 6 c HN 0.564 nan 8.230 nan 0.000 0.670 7 C N 0.864 120.153 119.300 -0.018 0.000 2.855 7 C HA 0.157 4.616 4.460 -0.001 0.000 0.279 7 C C 2.104 177.089 174.990 -0.008 0.000 1.270 7 C CA 0.560 59.568 59.018 -0.018 0.000 1.702 7 C CB -1.521 26.205 27.740 -0.024 0.000 1.949 7 C HN 0.724 nan 8.230 nan 0.000 0.618 8 T N -1.003 113.549 114.554 -0.003 0.000 3.182 8 T HA 0.086 4.436 4.350 -0.001 0.000 0.244 8 T C 0.673 175.376 174.700 0.005 0.000 0.981 8 T CA 0.418 62.518 62.100 0.001 0.000 1.182 8 T CB 0.098 68.968 68.868 0.003 0.000 1.043 8 T HN 0.252 nan 8.240 nan 0.000 0.424 9 S N 1.398 117.103 115.700 0.009 0.000 2.525 9 S HA 0.534 5.004 4.470 -0.001 0.000 0.278 9 S C -0.059 174.550 174.600 0.015 0.000 1.234 9 S CA -0.549 57.659 58.200 0.013 0.000 1.058 9 S CB 0.601 63.811 63.200 0.017 0.000 0.983 9 S HN 0.266 nan 8.310 nan 0.000 0.495 10 I N 2.228 122.808 120.570 0.016 0.000 2.618 10 I HA 0.032 4.202 4.170 -0.001 0.000 0.284 10 I C 0.078 176.213 176.117 0.029 0.000 1.146 10 I CA -0.157 61.154 61.300 0.018 0.000 1.425 10 I CB 0.196 38.206 38.000 0.017 0.000 1.383 10 I HN 0.516 nan 8.210 nan 0.000 0.562 11 c N 5.812 124.431 118.600 0.031 0.000 2.435 11 c HA 0.260 4.830 4.570 -0.001 0.000 0.375 11 c C 0.992 175.115 174.090 0.055 0.000 1.281 11 c CA -0.704 55.655 56.329 0.050 0.000 1.963 11 c CB 0.065 42.607 42.510 0.054 0.000 2.490 11 c HN 0.895 nan 8.230 nan 0.000 0.557 12 S N 3.759 119.504 115.700 0.076 0.000 2.589 12 S HA 0.195 4.664 4.470 -0.001 0.000 0.265 12 S C 1.094 175.749 174.600 0.092 0.000 1.342 12 S CA -0.457 57.796 58.200 0.088 0.000 1.005 12 S CB 0.318 63.591 63.200 0.121 0.000 0.909 12 S HN 0.645 nan 8.310 nan 0.000 0.555 13 L N 0.156 121.434 121.223 0.092 0.000 2.079 13 L HA -0.123 4.217 4.340 -0.001 0.000 0.210 13 L C 2.426 179.362 176.870 0.109 0.000 1.081 13 L CA 1.997 56.889 54.840 0.085 0.000 0.752 13 L CB -0.750 41.355 42.059 0.077 0.000 0.896 13 L HN 0.890 nan 8.230 nan 0.000 0.433 14 Y N 0.849 121.165 120.300 0.027 0.000 2.181 14 Y HA -0.301 4.249 4.550 -0.000 0.000 0.288 14 Y C 2.732 178.649 175.900 0.029 0.000 1.146 14 Y CA 1.682 59.795 58.100 0.022 0.000 1.164 14 Y CB -0.063 38.404 38.460 0.012 0.000 0.982 14 Y HN 0.187 nan 8.280 nan 0.000 0.515 15 Q N -0.000 119.786 119.800 -0.023 0.000 2.119 15 Q HA -0.159 4.181 4.340 -0.001 0.000 0.201 15 Q C 2.273 178.268 176.000 -0.008 0.000 0.972 15 Q CA 1.725 57.481 55.803 -0.078 0.000 0.847 15 Q CB -0.142 28.636 28.738 0.067 0.000 0.903 15 Q HN 0.535 nan 8.270 nan 0.000 0.433 16 L N 0.569 121.830 121.223 0.064 0.000 2.141 16 L HA -0.178 4.162 4.340 -0.001 0.000 0.209 16 L C 2.154 179.089 176.870 0.108 0.000 1.094 16 L CA 0.981 55.909 54.840 0.147 0.000 0.763 16 L CB -0.329 41.775 42.059 0.075 0.000 0.908 16 L HN 0.263 nan 8.230 nan 0.000 0.437 17 E N 0.179 120.361 120.200 -0.030 0.000 2.209 17 E HA -0.210 4.139 4.350 -0.001 0.000 0.196 17 E C 1.682 178.200 176.600 -0.136 0.000 0.993 17 E CA 0.771 57.129 56.400 -0.071 0.000 0.819 17 E CB -0.053 29.584 29.700 -0.103 0.000 0.745 17 E HN 0.485 nan 8.360 nan 0.000 0.477 18 N N -0.020 118.525 118.700 -0.259 0.000 2.348 18 N HA -0.161 4.578 4.740 -0.001 0.000 0.185 18 N C 0.863 176.117 175.510 -0.426 0.000 1.019 18 N CA 1.034 53.852 53.050 -0.387 0.000 0.880 18 N CB -0.163 38.011 38.487 -0.522 0.000 0.965 18 N HN 0.351 nan 8.380 nan 0.000 0.437 19 Y N -0.282 119.968 120.300 -0.083 0.000 2.466 19 Y HA 0.206 4.755 4.550 -0.001 0.000 0.272 19 Y C 1.025 176.900 175.900 -0.043 0.000 1.169 19 Y CA -0.659 57.408 58.100 -0.054 0.000 1.285 19 Y CB 0.004 38.437 38.460 -0.044 0.000 1.078 19 Y HN -0.100 nan 8.280 nan 0.000 0.523 20 C N 1.360 120.691 119.300 0.052 0.000 2.656 20 C HA 0.071 4.531 4.460 -0.001 0.000 0.391 20 C C 0.967 175.962 174.990 0.009 0.000 1.300 20 C CA -0.846 58.190 59.018 0.030 0.000 2.302 20 C CB -0.448 27.298 27.740 0.010 0.000 2.655 20 C HN 0.494 nan 8.230 nan 0.000 0.656 21 N N 0.000 118.707 118.700 0.012 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 21 N CA 0.000 53.052 53.050 0.004 0.000 0.885 21 N CB 0.000 38.491 38.487 0.007 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667