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_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 -0.001 0.000 0.244 1 G C 0.000 174.905 174.900 0.009 0.000 0.946 1 G CA 0.000 45.141 45.100 0.068 0.000 0.502 2 I N 0.071 120.506 120.570 -0.224 0.000 2.361 2 I HA -0.123 4.047 4.170 -0.001 0.000 0.251 2 I C 2.372 178.359 176.117 -0.216 0.000 1.133 2 I CA 1.394 62.401 61.300 -0.489 0.000 1.413 2 I CB -0.008 37.368 38.000 -1.040 0.000 1.073 2 I HN 0.250 nan 8.210 nan 0.000 0.424 3 V N 0.911 120.738 119.914 -0.146 0.000 2.323 3 V HA -0.240 3.880 4.120 -0.001 0.000 0.244 3 V C 2.319 178.386 176.094 -0.046 0.000 1.041 3 V CA 1.919 64.167 62.300 -0.087 0.000 1.025 3 V CB -0.684 31.098 31.823 -0.067 0.000 0.656 3 V HN 0.396 nan 8.190 nan 0.000 0.451 4 E N 0.055 120.239 120.200 -0.027 0.000 2.085 4 E HA -0.265 4.085 4.350 -0.001 0.000 0.194 4 E C 2.200 178.806 176.600 0.009 0.000 0.994 4 E CA 1.591 57.989 56.400 -0.003 0.000 0.801 4 E CB -0.303 29.402 29.700 0.009 0.000 0.743 4 E HN 0.655 nan 8.360 nan 0.000 0.453 5 Q N -0.824 118.989 119.800 0.022 0.000 2.083 5 Q HA -0.082 4.258 4.340 -0.001 0.000 0.198 5 Q C 1.071 177.091 176.000 0.032 0.000 0.969 5 Q CA 1.554 57.386 55.803 0.049 0.000 0.838 5 Q CB 0.108 28.915 28.738 0.115 0.000 0.900 5 Q HN 0.362 nan 8.270 nan 0.000 0.436 6 c N -1.209 117.391 118.600 0.001 0.000 3.183 6 c HA 0.308 4.878 4.570 -0.001 0.000 0.285 6 c C 1.751 175.832 174.090 -0.016 0.000 1.313 6 c CA -0.701 55.626 56.329 -0.003 0.000 1.711 6 c CB -0.388 42.110 42.510 -0.020 0.000 2.135 6 c HN 0.608 nan 8.230 nan 0.000 0.651 7 C N 0.279 119.566 119.300 -0.021 0.000 2.865 7 C HA 0.053 4.513 4.460 -0.001 0.000 0.280 7 C C 2.553 177.538 174.990 -0.008 0.000 1.255 7 C CA 0.599 59.606 59.018 -0.019 0.000 1.705 7 C CB -1.158 26.565 27.740 -0.028 0.000 2.080 7 C HN 0.657 nan 8.230 nan 0.000 0.591 8 T N 0.350 114.903 114.554 -0.002 0.000 2.809 8 T HA 0.025 4.375 4.350 -0.001 0.000 0.260 8 T C 0.811 175.515 174.700 0.007 0.000 1.039 8 T CA 1.222 63.324 62.100 0.003 0.000 1.141 8 T CB 0.073 68.945 68.868 0.007 0.000 0.869 8 T HN 0.405 nan 8.240 nan 0.000 0.437 9 S N -0.523 115.184 115.700 0.011 0.000 2.632 9 S HA 0.591 5.061 4.470 -0.001 0.000 0.289 9 S C -0.649 173.961 174.600 0.017 0.000 1.115 9 S CA -0.822 57.387 58.200 0.015 0.000 0.889 9 S CB 1.673 64.885 63.200 0.019 0.000 1.116 9 S HN 0.230 nan 8.310 nan 0.000 0.486 10 I N 1.564 122.145 120.570 0.018 0.000 2.598 10 I HA 0.087 4.257 4.170 -0.001 0.000 0.284 10 I C 0.001 176.138 176.117 0.033 0.000 1.140 10 I CA -0.045 61.268 61.300 0.021 0.000 1.420 10 I CB -0.024 37.988 38.000 0.019 0.000 1.387 10 I HN 0.443 nan 8.210 nan 0.000 0.553 11 c N 5.644 124.267 118.600 0.040 0.000 2.536 11 c HA 0.281 4.851 4.570 -0.001 0.000 0.396 11 c C 1.087 175.215 174.090 0.063 0.000 1.279 11 c CA -0.590 55.775 56.329 0.060 0.000 2.148 11 c CB 0.311 42.867 42.510 0.077 0.000 2.584 11 c HN 0.913 nan 8.230 nan 0.000 0.579 12 S N 3.343 119.090 115.700 0.077 0.000 2.608 12 S HA 0.233 4.702 4.470 -0.001 0.000 0.261 12 S C 0.966 175.622 174.600 0.094 0.000 1.314 12 S CA -0.447 57.804 58.200 0.085 0.000 0.992 12 S CB 0.290 63.554 63.200 0.106 0.000 0.935 12 S HN 0.625 nan 8.310 nan 0.000 0.564 13 L N -0.048 121.232 121.223 0.093 0.000 2.131 13 L HA -0.066 4.274 4.340 -0.001 0.000 0.210 13 L C 2.398 179.333 176.870 0.108 0.000 1.092 13 L CA 1.559 56.452 54.840 0.087 0.000 0.759 13 L CB -0.677 41.428 42.059 0.075 0.000 0.903 13 L HN 0.846 nan 8.230 nan 0.000 0.435 14 Y N 0.832 121.142 120.300 0.017 0.000 2.242 14 Y HA -0.255 4.295 4.550 -0.001 0.000 0.291 14 Y C 2.678 178.580 175.900 0.005 0.000 1.137 14 Y CA 1.513 59.617 58.100 0.006 0.000 1.181 14 Y CB -0.133 38.327 38.460 -0.001 0.000 0.989 14 Y HN 0.166 nan 8.280 nan 0.000 0.527 15 Q N -0.064 119.777 119.800 0.068 0.000 2.096 15 Q HA -0.204 4.135 4.340 -0.001 0.000 0.204 15 Q C 2.266 178.261 176.000 -0.008 0.000 0.982 15 Q CA 2.053 57.855 55.803 -0.001 0.000 0.850 15 Q CB -0.292 28.504 28.738 0.096 0.000 0.901 15 Q HN 0.514 nan 8.270 nan 0.000 0.422 16 L N 0.561 121.824 121.223 0.067 0.000 2.131 16 L HA -0.191 4.149 4.340 -0.001 0.000 0.210 16 L C 2.049 178.966 176.870 0.078 0.000 1.092 16 L CA 1.052 55.987 54.840 0.158 0.000 0.759 16 L CB -0.351 41.770 42.059 0.103 0.000 0.903 16 L HN 0.248 nan 8.230 nan 0.000 0.435 17 E N -0.063 120.085 120.200 -0.087 0.000 2.333 17 E HA -0.232 4.118 4.350 -0.001 0.000 0.198 17 E C 1.643 178.089 176.600 -0.257 0.000 1.007 17 E CA 0.592 56.900 56.400 -0.153 0.000 0.845 17 E CB -0.149 29.426 29.700 -0.209 0.000 0.766 17 E HN 0.375 nan 8.360 nan 0.000 0.507 18 N N 0.174 118.625 118.700 -0.415 0.000 2.272 18 N HA -0.178 4.561 4.740 -0.001 0.000 0.185 18 N C 0.656 175.813 175.510 -0.588 0.000 1.014 18 N CA 1.163 53.864 53.050 -0.581 0.000 0.870 18 N CB -0.021 37.978 38.487 -0.813 0.000 0.975 18 N HN 0.250 nan 8.380 nan 0.000 0.433 19 Y N -0.824 119.427 120.300 -0.083 0.000 2.457 19 Y HA 0.320 4.870 4.550 -0.000 0.000 0.263 19 Y C 0.900 176.773 175.900 -0.046 0.000 1.164 19 Y CA -0.798 57.269 58.100 -0.054 0.000 1.274 19 Y CB -0.430 38.005 38.460 -0.042 0.000 1.097 19 Y HN -0.053 nan 8.280 nan 0.000 0.523 20 C N 1.856 121.171 119.300 0.025 0.000 2.657 20 C HA 0.110 4.570 4.460 -0.001 0.000 0.404 20 C C 0.971 175.959 174.990 -0.004 0.000 1.291 20 C CA -1.007 58.018 59.018 0.011 0.000 2.218 20 C CB -0.141 27.590 27.740 -0.015 0.000 2.687 20 C HN 0.415 nan 8.230 nan 0.000 0.634 21 N N 0.000 118.702 118.700 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 -0.002 0.000 0.885 21 N CB 0.000 38.489 38.487 0.003 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667