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_S 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 0.000 174.914 174.900 0.024 0.000 0.946 1 G CA 0.000 45.136 45.100 0.060 0.000 0.502 2 I N 0.184 120.666 120.570 -0.146 0.000 2.361 2 I HA -0.107 4.063 4.170 0.001 0.000 0.251 2 I C 2.356 178.367 176.117 -0.177 0.000 1.133 2 I CA 1.420 62.495 61.300 -0.374 0.000 1.413 2 I CB -0.050 37.357 38.000 -0.989 0.000 1.073 2 I HN 0.226 nan 8.210 nan 0.000 0.424 3 V N 0.983 120.821 119.914 -0.125 0.000 2.323 3 V HA -0.231 3.890 4.120 0.001 0.000 0.244 3 V C 2.356 178.428 176.094 -0.038 0.000 1.041 3 V CA 1.865 64.119 62.300 -0.077 0.000 1.025 3 V CB -0.719 31.067 31.823 -0.062 0.000 0.656 3 V HN 0.385 nan 8.190 nan 0.000 0.451 4 E N 0.108 120.296 120.200 -0.020 0.000 2.085 4 E HA -0.258 4.092 4.350 0.001 0.000 0.194 4 E C 2.192 178.799 176.600 0.011 0.000 0.994 4 E CA 1.580 57.980 56.400 -0.000 0.000 0.801 4 E CB -0.349 29.358 29.700 0.010 0.000 0.743 4 E HN 0.664 nan 8.360 nan 0.000 0.453 5 Q N -0.751 119.064 119.800 0.025 0.000 2.083 5 Q HA -0.093 4.247 4.340 0.001 0.000 0.198 5 Q C 1.193 177.214 176.000 0.035 0.000 0.969 5 Q CA 1.620 57.453 55.803 0.049 0.000 0.838 5 Q CB 0.065 28.867 28.738 0.108 0.000 0.900 5 Q HN 0.371 nan 8.270 nan 0.000 0.436 6 c N -1.136 117.470 118.600 0.010 0.000 3.070 6 c HA 0.275 4.845 4.570 0.001 0.000 0.280 6 c C 1.956 176.041 174.090 -0.007 0.000 1.264 6 c CA -0.648 55.684 56.329 0.005 0.000 1.690 6 c CB -0.365 42.141 42.510 -0.008 0.000 2.049 6 c HN 0.612 nan 8.230 nan 0.000 0.636 7 C N 0.474 119.765 119.300 -0.014 0.000 2.912 7 C HA 0.048 4.508 4.460 0.001 0.000 0.274 7 C C 2.553 177.541 174.990 -0.004 0.000 1.248 7 C CA 0.616 59.626 59.018 -0.013 0.000 1.694 7 C CB -1.299 26.428 27.740 -0.021 0.000 2.024 7 C HN 0.662 nan 8.230 nan 0.000 0.605 8 T N -0.043 114.512 114.554 0.001 0.000 2.809 8 T HA 0.010 4.360 4.350 0.001 0.000 0.260 8 T C 0.809 175.514 174.700 0.008 0.000 1.039 8 T CA 1.262 63.365 62.100 0.005 0.000 1.141 8 T CB 0.065 68.938 68.868 0.009 0.000 0.869 8 T HN 0.380 nan 8.240 nan 0.000 0.437 9 S N -0.562 115.146 115.700 0.013 0.000 2.569 9 S HA 0.576 5.047 4.470 0.001 0.000 0.280 9 S C -0.659 173.953 174.600 0.019 0.000 1.111 9 S CA -0.803 57.407 58.200 0.016 0.000 0.887 9 S CB 1.470 64.683 63.200 0.021 0.000 1.095 9 S HN 0.245 nan 8.310 nan 0.000 0.476 10 I N 1.774 122.356 120.570 0.019 0.000 2.683 10 I HA 0.063 4.234 4.170 0.001 0.000 0.286 10 I C 0.116 176.254 176.117 0.034 0.000 1.175 10 I CA 0.061 61.374 61.300 0.022 0.000 1.429 10 I CB 0.066 38.078 38.000 0.020 0.000 1.371 10 I HN 0.434 nan 8.210 nan 0.000 0.569 11 c N 5.618 124.243 118.600 0.040 0.000 2.388 11 c HA 0.339 4.910 4.570 0.001 0.000 0.362 11 c C 0.962 175.089 174.090 0.063 0.000 1.266 11 c CA -0.623 55.742 56.329 0.060 0.000 2.028 11 c CB 0.503 43.059 42.510 0.077 0.000 2.440 11 c HN 0.924 nan 8.230 nan 0.000 0.547 12 S N 3.661 119.408 115.700 0.077 0.000 2.589 12 S HA 0.196 4.666 4.470 0.001 0.000 0.265 12 S C 1.095 175.751 174.600 0.092 0.000 1.342 12 S CA -0.410 57.841 58.200 0.084 0.000 1.005 12 S CB 0.298 63.562 63.200 0.107 0.000 0.909 12 S HN 0.646 nan 8.310 nan 0.000 0.555 13 L N 0.066 121.343 121.223 0.090 0.000 2.079 13 L HA -0.110 4.231 4.340 0.001 0.000 0.210 13 L C 2.436 179.365 176.870 0.099 0.000 1.081 13 L CA 1.925 56.815 54.840 0.084 0.000 0.752 13 L CB -0.770 41.333 42.059 0.073 0.000 0.896 13 L HN 0.852 nan 8.230 nan 0.000 0.433 14 Y N 1.033 121.343 120.300 0.017 0.000 2.145 14 Y HA -0.286 4.264 4.550 0.000 0.000 0.286 14 Y C 2.766 178.667 175.900 0.001 0.000 1.145 14 Y CA 1.650 59.752 58.100 0.005 0.000 1.148 14 Y CB -0.225 38.234 38.460 -0.002 0.000 0.981 14 Y HN 0.170 nan 8.280 nan 0.000 0.507 15 Q N 0.026 119.869 119.800 0.072 0.000 2.061 15 Q HA -0.237 4.103 4.340 0.001 0.000 0.204 15 Q C 2.319 178.311 176.000 -0.012 0.000 0.984 15 Q CA 2.242 58.045 55.803 -0.000 0.000 0.846 15 Q CB -0.435 28.361 28.738 0.096 0.000 0.902 15 Q HN 0.522 nan 8.270 nan 0.000 0.421 16 L N 0.712 121.980 121.223 0.075 0.000 2.081 16 L HA -0.241 4.100 4.340 0.001 0.000 0.212 16 L C 2.166 179.081 176.870 0.075 0.000 1.080 16 L CA 1.275 56.208 54.840 0.156 0.000 0.754 16 L CB -0.469 41.650 42.059 0.099 0.000 0.893 16 L HN 0.288 nan 8.230 nan 0.000 0.433 17 E N -0.215 119.931 120.200 -0.090 0.000 2.265 17 E HA -0.227 4.124 4.350 0.001 0.000 0.196 17 E C 1.743 178.196 176.600 -0.245 0.000 0.996 17 E CA 0.605 56.914 56.400 -0.152 0.000 0.832 17 E CB -0.143 29.427 29.700 -0.218 0.000 0.756 17 E HN 0.387 nan 8.360 nan 0.000 0.491 18 N N 0.372 118.832 118.700 -0.400 0.000 2.192 18 N HA -0.197 4.544 4.740 0.001 0.000 0.188 18 N C 0.890 176.088 175.510 -0.520 0.000 1.013 18 N CA 1.301 54.023 53.050 -0.548 0.000 0.863 18 N CB -0.112 37.901 38.487 -0.790 0.000 0.990 18 N HN 0.254 nan 8.380 nan 0.000 0.430 19 Y N -0.469 119.783 120.300 -0.081 0.000 2.490 19 Y HA 0.263 4.813 4.550 0.000 0.000 0.281 19 Y C 1.117 176.990 175.900 -0.045 0.000 1.174 19 Y CA -0.680 57.388 58.100 -0.053 0.000 1.295 19 Y CB -0.546 37.889 38.460 -0.041 0.000 1.062 19 Y HN -0.039 nan 8.280 nan 0.000 0.522 20 C N 1.458 120.779 119.300 0.035 0.000 2.700 20 C HA 0.056 4.516 4.460 0.001 0.000 0.397 20 C C 1.037 176.026 174.990 -0.000 0.000 1.301 20 C CA -0.860 58.166 59.018 0.014 0.000 2.219 20 C CB -0.506 27.225 27.740 -0.015 0.000 2.699 20 C HN 0.506 nan 8.230 nan 0.000 0.669 21 N N 0.000 118.703 118.700 0.004 0.000 1.763 21 N HA 0.000 4.740 4.740 0.001 0.000 0.220 21 N CA 0.000 53.049 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