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_I 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 0.000 174.920 174.900 0.033 0.000 0.946 1 G CA 0.000 45.147 45.100 0.079 0.000 0.502 2 I N 0.135 120.621 120.570 -0.140 0.000 2.208 2 I HA -0.160 4.011 4.170 0.000 0.000 0.245 2 I C 2.547 178.556 176.117 -0.181 0.000 1.097 2 I CA 1.672 62.736 61.300 -0.395 0.000 1.363 2 I CB -0.061 37.436 38.000 -0.837 0.000 1.051 2 I HN 0.230 nan 8.210 nan 0.000 0.413 3 V N 0.819 120.661 119.914 -0.120 0.000 2.358 3 V HA -0.259 3.861 4.120 0.000 0.000 0.246 3 V C 2.349 178.421 176.094 -0.037 0.000 1.047 3 V CA 1.970 64.227 62.300 -0.072 0.000 1.035 3 V CB -0.703 31.087 31.823 -0.055 0.000 0.658 3 V HN 0.417 nan 8.190 nan 0.000 0.452 4 E N -0.058 120.131 120.200 -0.020 0.000 2.051 4 E HA -0.236 4.115 4.350 0.000 0.000 0.192 4 E C 2.239 178.848 176.600 0.014 0.000 0.991 4 E CA 1.452 57.853 56.400 0.002 0.000 0.799 4 E CB -0.369 29.340 29.700 0.014 0.000 0.748 4 E HN 0.633 nan 8.360 nan 0.000 0.449 5 Q N -0.723 119.095 119.800 0.030 0.000 2.124 5 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 5 Q C 1.094 177.115 176.000 0.035 0.000 0.977 5 Q CA 1.677 57.513 55.803 0.055 0.000 0.850 5 Q CB 0.058 28.872 28.738 0.126 0.000 0.901 5 Q HN 0.365 nan 8.270 nan 0.000 0.429 6 c N -1.571 117.032 118.600 0.005 0.000 3.392 6 c HA 0.276 4.846 4.570 0.000 0.000 0.301 6 c C 1.985 176.066 174.090 -0.015 0.000 1.354 6 c CA -0.685 55.642 56.329 -0.004 0.000 1.732 6 c CB -0.305 42.190 42.510 -0.024 0.000 2.269 6 c HN 0.607 nan 8.230 nan 0.000 0.673 7 C N 1.529 120.818 119.300 -0.019 0.000 2.735 7 C HA 0.027 4.488 4.460 0.000 0.000 0.271 7 C C 2.680 177.665 174.990 -0.008 0.000 1.281 7 C CA 1.264 60.272 59.018 -0.017 0.000 1.719 7 C CB -1.383 26.343 27.740 -0.024 0.000 2.024 7 C HN 0.797 nan 8.230 nan 0.000 0.566 8 T N -2.383 112.170 114.554 -0.002 0.000 2.901 8 T HA 0.035 4.385 4.350 0.000 0.000 0.252 8 T C 0.858 175.561 174.700 0.005 0.000 1.035 8 T CA 0.764 62.865 62.100 0.002 0.000 1.142 8 T CB 0.008 68.879 68.868 0.005 0.000 0.869 8 T HN 0.284 nan 8.240 nan 0.000 0.442 9 S N -0.363 115.342 115.700 0.009 0.000 2.568 9 S HA 0.644 5.114 4.470 0.000 0.000 0.293 9 S C -0.502 174.106 174.600 0.013 0.000 1.089 9 S CA -0.982 57.225 58.200 0.012 0.000 0.945 9 S CB 0.822 64.031 63.200 0.016 0.000 1.077 9 S HN 0.388 nan 8.310 nan 0.000 0.485 10 I N 2.540 123.118 120.570 0.013 0.000 2.618 10 I HA 0.094 4.264 4.170 0.000 0.000 0.284 10 I C -0.081 176.050 176.117 0.023 0.000 1.146 10 I CA -0.113 61.194 61.300 0.012 0.000 1.425 10 I CB 0.059 38.064 38.000 0.009 0.000 1.383 10 I HN 0.424 nan 8.210 nan 0.000 0.562 11 c N 5.615 124.230 118.600 0.025 0.000 2.330 11 c HA 0.340 4.910 4.570 0.000 0.000 0.344 11 c C 0.937 175.046 174.090 0.032 0.000 1.273 11 c CA -0.692 55.664 56.329 0.044 0.000 1.879 11 c CB 0.575 43.123 42.510 0.064 0.000 2.376 11 c HN 0.905 nan 8.230 nan 0.000 0.534 12 S N 3.050 118.776 115.700 0.044 0.000 2.589 12 S HA 0.188 4.658 4.470 0.000 0.000 0.265 12 S C 1.016 175.608 174.600 -0.014 0.000 1.342 12 S CA -0.430 57.779 58.200 0.015 0.000 1.005 12 S CB 0.337 63.579 63.200 0.070 0.000 0.909 12 S HN 0.499 nan 8.310 nan 0.000 0.555 13 L N 0.944 122.095 121.223 -0.120 0.000 2.081 13 L HA -0.049 4.291 4.340 0.000 0.000 0.212 13 L C 2.273 179.071 176.870 -0.119 0.000 1.080 13 L CA 1.707 56.449 54.840 -0.163 0.000 0.754 13 L CB -1.863 40.028 42.059 -0.281 0.000 0.893 13 L HN 0.787 nan 8.230 nan 0.000 0.433 14 Y N -0.171 120.144 120.300 0.025 0.000 2.165 14 Y HA -0.261 4.289 4.550 0.000 0.000 0.286 14 Y C 2.689 178.603 175.900 0.023 0.000 1.155 14 Y CA 1.252 59.364 58.100 0.019 0.000 1.164 14 Y CB -0.909 37.558 38.460 0.011 0.000 0.978 14 Y HN 0.326 nan 8.280 nan 0.000 0.513 15 Q N -0.375 119.534 119.800 0.182 0.000 2.119 15 Q HA -0.126 4.214 4.340 0.000 0.000 0.201 15 Q C 2.234 178.326 176.000 0.153 0.000 0.972 15 Q CA 1.231 57.113 55.803 0.132 0.000 0.847 15 Q CB -0.304 28.508 28.738 0.122 0.000 0.903 15 Q HN 0.486 nan 8.270 nan 0.000 0.433 16 L N 0.804 122.122 121.223 0.159 0.000 2.201 16 L HA -0.174 4.166 4.340 0.000 0.000 0.212 16 L C 2.290 179.287 176.870 0.213 0.000 1.105 16 L CA 1.086 56.061 54.840 0.226 0.000 0.775 16 L CB -0.325 41.800 42.059 0.109 0.000 0.913 16 L HN 0.315 nan 8.230 nan 0.000 0.440 17 E N -0.122 120.150 120.200 0.121 0.000 2.347 17 E HA -0.203 4.147 4.350 0.000 0.000 0.196 17 E C 1.456 178.080 176.600 0.040 0.000 1.008 17 E CA 1.226 57.679 56.400 0.088 0.000 0.852 17 E CB -0.508 29.241 29.700 0.083 0.000 0.783 17 E HN 0.419 nan 8.360 nan 0.000 0.505 18 N N -0.574 118.111 118.700 -0.026 0.000 2.334 18 N HA -0.180 4.560 4.740 0.000 0.000 0.187 18 N C 0.392 175.714 175.510 -0.314 0.000 1.016 18 N CA 1.295 54.226 53.050 -0.198 0.000 0.879 18 N CB -0.224 38.078 38.487 -0.309 0.000 0.965 18 N HN 0.301 nan 8.380 nan 0.000 0.438 19 Y N -0.160 120.150 120.300 0.017 0.000 2.466 19 Y HA 0.245 4.795 4.550 0.000 0.000 0.272 19 Y C 0.774 176.679 175.900 0.009 0.000 1.169 19 Y CA -0.818 57.289 58.100 0.011 0.000 1.285 19 Y CB -0.242 38.223 38.460 0.008 0.000 1.078 19 Y HN 0.005 nan 8.280 nan 0.000 0.523 20 C N 1.528 120.895 119.300 0.111 0.000 2.656 20 C HA 0.092 4.552 4.460 0.000 0.000 0.391 20 C C 1.006 176.025 174.990 0.048 0.000 1.300 20 C CA -0.948 58.114 59.018 0.073 0.000 2.302 20 C CB -0.115 27.655 27.740 0.051 0.000 2.655 20 C HN 0.400 nan 8.230 nan 0.000 0.656 21 N N 0.000 118.724 118.700 0.039 0.000 1.763 21 N HA 0.000 4.740 4.740 0.000 0.000 0.220 21 N CA 0.000 53.066 53.050 0.027 0.000 0.885 21 N CB 0.000 38.501 38.487 0.024 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667