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 2olz_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 0.001 0.000 0.244 1 G C 0.000 174.905 174.900 0.009 0.000 0.946 1 G CA 0.000 45.135 45.100 0.058 0.000 0.502 2 I N 0.219 120.731 120.570 -0.095 0.000 2.264 2 I HA -0.159 4.012 4.170 0.001 0.000 0.248 2 I C 2.515 178.489 176.117 -0.238 0.000 1.111 2 I CA 1.644 62.704 61.300 -0.400 0.000 1.382 2 I CB -0.063 37.546 38.000 -0.652 0.000 1.060 2 I HN 0.229 nan 8.210 nan 0.000 0.418 3 V N 0.870 120.702 119.914 -0.136 0.000 2.307 3 V HA -0.256 3.865 4.120 0.001 0.000 0.245 3 V C 2.336 178.393 176.094 -0.062 0.000 1.045 3 V CA 1.985 64.230 62.300 -0.092 0.000 1.024 3 V CB -0.742 31.044 31.823 -0.062 0.000 0.651 3 V HN 0.403 nan 8.190 nan 0.000 0.449 4 E N 0.010 120.186 120.200 -0.041 0.000 2.085 4 E HA -0.267 4.083 4.350 0.001 0.000 0.194 4 E C 2.145 178.736 176.600 -0.014 0.000 0.994 4 E CA 1.522 57.910 56.400 -0.019 0.000 0.801 4 E CB -0.347 29.351 29.700 -0.003 0.000 0.743 4 E HN 0.586 nan 8.360 nan 0.000 0.453 5 Q N -0.730 119.060 119.800 -0.016 0.000 2.096 5 Q HA -0.004 4.336 4.340 0.001 0.000 0.197 5 Q C 1.332 177.323 176.000 -0.015 0.000 0.964 5 Q CA 1.514 57.322 55.803 0.010 0.000 0.838 5 Q CB -0.064 28.722 28.738 0.080 0.000 0.906 5 Q HN 0.350 nan 8.270 nan 0.000 0.444 6 c N -1.533 117.027 118.600 -0.066 0.000 3.228 6 c HA 0.351 4.922 4.570 0.001 0.000 0.290 6 c C 1.647 175.704 174.090 -0.054 0.000 1.301 6 c CA -0.523 55.766 56.329 -0.067 0.000 1.703 6 c CB -0.443 41.989 42.510 -0.129 0.000 2.141 6 c HN 0.564 nan 8.230 nan 0.000 0.656 7 C N 1.430 120.699 119.300 -0.051 0.000 2.906 7 C HA 0.086 4.546 4.460 0.001 0.000 0.274 7 C C 2.535 177.511 174.990 -0.023 0.000 1.257 7 C CA 1.006 60.002 59.018 -0.037 0.000 1.695 7 C CB -1.521 26.195 27.740 -0.041 0.000 1.958 7 C HN 0.811 nan 8.230 nan 0.000 0.619 8 T N -3.163 111.379 114.554 -0.019 0.000 3.042 8 T HA 0.141 4.492 4.350 0.001 0.000 0.245 8 T C 0.633 175.331 174.700 -0.005 0.000 1.029 8 T CA 0.412 62.506 62.100 -0.010 0.000 1.120 8 T CB 0.139 69.004 68.868 -0.006 0.000 0.917 8 T HN 0.241 nan 8.240 nan 0.000 0.467 9 S N 0.363 116.061 115.700 -0.003 0.000 2.570 9 S HA 0.650 5.120 4.470 0.001 0.000 0.286 9 S C -0.616 173.985 174.600 0.002 0.000 1.099 9 S CA -0.865 57.337 58.200 0.003 0.000 0.913 9 S CB 1.665 64.871 63.200 0.010 0.000 1.085 9 S HN 0.373 nan 8.310 nan 0.000 0.480 10 I N 1.756 122.329 120.570 0.006 0.000 2.533 10 I HA 0.097 4.267 4.170 0.001 0.000 0.284 10 I C -0.163 175.964 176.117 0.017 0.000 1.109 10 I CA -0.034 61.270 61.300 0.007 0.000 1.412 10 I CB 0.003 38.009 38.000 0.010 0.000 1.396 10 I HN 0.476 nan 8.210 nan 0.000 0.543 11 c N 5.745 124.354 118.600 0.015 0.000 2.369 11 c HA 0.328 4.899 4.570 0.001 0.000 0.358 11 c C 1.003 175.118 174.090 0.042 0.000 1.274 11 c CA -0.757 55.593 56.329 0.034 0.000 1.935 11 c CB 0.116 42.648 42.510 0.037 0.000 2.431 11 c HN 0.902 nan 8.230 nan 0.000 0.545 12 S N 3.572 119.309 115.700 0.060 0.000 2.587 12 S HA 0.187 4.658 4.470 0.001 0.000 0.260 12 S C 1.089 175.742 174.600 0.088 0.000 1.353 12 S CA -0.432 57.815 58.200 0.078 0.000 0.995 12 S CB 0.318 63.585 63.200 0.113 0.000 0.912 12 S HN 0.651 nan 8.310 nan 0.000 0.568 13 L N 0.116 121.395 121.223 0.095 0.000 2.079 13 L HA -0.110 4.230 4.340 0.001 0.000 0.210 13 L C 2.470 179.428 176.870 0.147 0.000 1.081 13 L CA 1.862 56.761 54.840 0.099 0.000 0.752 13 L CB -0.753 41.357 42.059 0.084 0.000 0.896 13 L HN 0.850 nan 8.230 nan 0.000 0.433 14 Y N 1.216 121.535 120.300 0.031 0.000 2.145 14 Y HA -0.290 4.260 4.550 0.001 0.000 0.286 14 Y C 2.648 178.571 175.900 0.039 0.000 1.145 14 Y CA 1.643 59.760 58.100 0.028 0.000 1.148 14 Y CB -0.434 38.037 38.460 0.017 0.000 0.981 14 Y HN 0.200 nan 8.280 nan 0.000 0.507 15 Q N -0.239 119.518 119.800 -0.073 0.000 2.119 15 Q HA -0.152 4.189 4.340 0.001 0.000 0.201 15 Q C 2.343 178.360 176.000 0.028 0.000 0.972 15 Q CA 1.806 57.534 55.803 -0.125 0.000 0.847 15 Q CB -0.239 28.498 28.738 -0.001 0.000 0.903 15 Q HN 0.493 nan 8.270 nan 0.000 0.433 16 L N 0.773 122.056 121.223 0.100 0.000 2.131 16 L HA -0.177 4.163 4.340 0.001 0.000 0.210 16 L C 2.528 179.500 176.870 0.170 0.000 1.092 16 L CA 0.859 55.811 54.840 0.186 0.000 0.759 16 L CB -0.458 41.656 42.059 0.091 0.000 0.903 16 L HN 0.301 nan 8.230 nan 0.000 0.435 17 E N 0.895 121.132 120.200 0.060 0.000 2.209 17 E HA -0.284 4.067 4.350 0.001 0.000 0.196 17 E C 1.641 178.217 176.600 -0.039 0.000 0.993 17 E CA 1.261 57.680 56.400 0.031 0.000 0.819 17 E CB -0.104 29.632 29.700 0.059 0.000 0.745 17 E HN 0.453 nan 8.360 nan 0.000 0.477 18 N N -0.740 117.875 118.700 -0.141 0.000 2.453 18 N HA -0.154 4.587 4.740 0.001 0.000 0.183 18 N C 0.726 176.008 175.510 -0.379 0.000 1.041 18 N CA 0.854 53.721 53.050 -0.306 0.000 0.900 18 N CB -0.121 38.095 38.487 -0.452 0.000 0.961 18 N HN 0.183 nan 8.380 nan 0.000 0.443 19 Y N -0.955 119.313 120.300 -0.055 0.000 2.458 19 Y HA 0.331 4.881 4.550 0.000 0.000 0.256 19 Y C 0.795 176.682 175.900 -0.023 0.000 1.159 19 Y CA -0.775 57.304 58.100 -0.035 0.000 1.261 19 Y CB -0.217 38.225 38.460 -0.031 0.000 1.119 19 Y HN 0.020 nan 8.280 nan 0.000 0.524 20 C N 1.037 120.385 119.300 0.081 0.000 2.639 20 C HA 0.085 4.546 4.460 0.001 0.000 0.360 20 C C 1.020 176.028 174.990 0.030 0.000 1.351 20 C CA -0.640 58.410 59.018 0.054 0.000 2.408 20 C CB -0.203 27.560 27.740 0.038 0.000 2.517 20 C HN 0.493 nan 8.230 nan 0.000 0.696 21 N N 0.000 118.716 118.700 0.026 0.000 1.763 21 N HA 0.000 4.740 4.740 0.001 0.000 0.220 21 N CA 0.000 53.059 53.050 0.015 0.000 0.885 21 N CB 0.000 38.497 38.487 0.016 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667