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 1mso_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 3.967 3.960 0.012 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.130 45.100 0.050 0.000 0.502 2 I N 0.263 120.713 120.570 -0.201 0.000 2.248 2 I HA -0.386 3.549 4.170 -0.391 0.000 0.248 2 I C 0.561 176.556 176.117 -0.203 0.000 1.107 2 I CA 2.692 63.718 61.300 -0.458 0.000 1.373 2 I CB 0.365 37.771 38.000 -0.991 0.000 1.055 2 I HN 0.329 8.401 8.210 -0.230 0.000 0.418 3 V N -0.641 119.190 119.914 -0.138 0.000 2.358 3 V HA -0.398 3.669 4.120 -0.089 0.000 0.246 3 V C 1.763 177.831 176.094 -0.044 0.000 1.047 3 V CA 4.226 66.477 62.300 -0.082 0.000 1.035 3 V CB -0.717 31.068 31.823 -0.062 0.000 0.658 3 V HN -0.182 7.907 8.190 -0.136 0.019 0.452 4 E N -1.187 118.998 120.200 -0.026 0.000 2.072 4 E HA -0.277 4.070 4.350 -0.005 0.000 0.191 4 E C 2.774 179.380 176.600 0.009 0.000 0.985 4 E CA 3.579 59.977 56.400 -0.003 0.000 0.801 4 E CB -0.810 28.895 29.700 0.008 0.000 0.750 4 E HN -0.370 7.972 8.360 -0.031 0.000 0.452 5 Q N -1.917 117.896 119.800 0.020 0.000 2.123 5 Q HA -0.161 4.209 4.340 0.050 0.000 0.199 5 Q C 1.750 177.772 176.000 0.036 0.000 0.966 5 Q CA 2.696 58.529 55.803 0.049 0.000 0.845 5 Q CB 0.168 28.975 28.738 0.115 0.000 0.907 5 Q HN -0.050 8.227 8.270 0.012 0.000 0.439 6 c N -5.312 113.291 118.600 0.005 0.000 3.270 6 c HA 0.230 4.811 4.570 0.020 0.000 0.369 6 c C 1.346 175.429 174.090 -0.012 0.000 1.326 6 c CA 1.081 57.410 56.329 0.000 0.000 1.846 6 c CB 0.928 43.429 42.510 -0.014 0.000 2.534 6 c HN 0.419 8.533 8.230 -0.022 0.103 0.649 7 C N 1.271 120.558 119.300 -0.022 0.000 2.480 7 C HA 0.165 4.615 4.460 -0.017 0.000 0.304 7 C C 1.048 176.031 174.990 -0.011 0.000 1.399 7 C CA 2.414 61.420 59.018 -0.020 0.000 1.900 7 C CB -0.100 27.621 27.740 -0.030 0.000 2.194 7 C HN 0.239 8.352 8.230 -0.030 0.099 0.550 8 T N 2.466 117.014 114.554 -0.010 0.000 2.732 8 T HA -0.167 4.180 4.350 -0.005 0.000 0.261 8 T C 0.058 174.759 174.700 0.002 0.000 1.040 8 T CA 3.514 65.612 62.100 -0.004 0.000 1.145 8 T CB 0.316 69.182 68.868 -0.004 0.000 0.866 8 T HN 0.125 8.356 8.240 -0.014 0.000 0.427 9 S N -0.384 115.319 115.700 0.006 0.000 2.495 9 S HA 0.166 4.642 4.470 0.010 0.000 0.273 9 S C -1.092 173.515 174.600 0.013 0.000 1.156 9 S CA -1.228 56.979 58.200 0.012 0.000 1.032 9 S CB 1.535 64.746 63.200 0.018 0.000 1.160 9 S HN -0.457 7.857 8.310 0.005 0.000 0.489 10 I N -6.243 114.339 120.570 0.019 0.000 2.785 10 I HA 0.359 4.539 4.170 0.018 0.000 0.302 10 I C -1.257 174.881 176.117 0.035 0.000 1.069 10 I CA -1.637 59.676 61.300 0.022 0.000 1.045 10 I CB 3.423 41.435 38.000 0.020 0.000 1.236 10 I HN -0.125 8.098 8.210 0.022 0.000 0.429 11 c N 1.757 120.381 118.600 0.040 0.000 3.090 11 c HA 0.579 5.316 4.570 0.061 -0.131 0.305 11 c C -0.729 173.397 174.090 0.060 0.000 1.292 11 c CA -2.374 53.990 56.329 0.059 0.000 1.482 11 c CB 2.694 45.252 42.510 0.080 0.000 1.897 11 c HN 0.308 8.558 8.230 0.032 0.000 0.469 12 S N 0.628 116.377 115.700 0.082 0.000 2.669 12 S HA 0.226 4.735 4.470 0.066 0.000 0.270 12 S C 0.888 175.525 174.600 0.062 0.000 1.225 12 S CA -0.882 57.372 58.200 0.090 0.000 0.991 12 S CB 1.100 64.400 63.200 0.167 0.000 0.987 12 S HN 0.473 9.195 8.310 0.090 -0.358 0.552 13 L N -0.037 121.179 121.223 -0.012 0.000 2.201 13 L HA -0.263 4.053 4.340 -0.039 0.000 0.212 13 L C 1.548 178.344 176.870 -0.123 0.000 1.105 13 L CA 2.936 57.717 54.840 -0.098 0.000 0.775 13 L CB -0.551 41.389 42.059 -0.198 0.000 0.913 13 L HN 0.424 8.646 8.230 -0.013 0.000 0.440 14 Y N -1.887 118.426 120.300 0.021 0.000 2.200 14 Y HA -0.309 4.247 4.550 0.010 0.000 0.290 14 Y C 2.995 178.903 175.900 0.014 0.000 1.137 14 Y CA 2.750 60.858 58.100 0.013 0.000 1.163 14 Y CB -0.638 37.826 38.460 0.006 0.000 0.988 14 Y HN -0.267 8.008 8.280 0.024 0.019 0.518 15 Q N -1.140 118.767 119.800 0.178 0.000 2.167 15 Q HA -0.323 4.072 4.340 0.090 0.000 0.202 15 Q C 2.420 178.497 176.000 0.129 0.000 0.970 15 Q CA 2.760 58.636 55.803 0.121 0.000 0.855 15 Q CB 0.006 28.817 28.738 0.121 0.000 0.911 15 Q HN -0.215 8.096 8.270 0.197 0.077 0.438 16 L N -0.346 120.958 121.223 0.135 0.000 2.191 16 L HA -0.206 4.341 4.340 0.346 0.000 0.212 16 L C 1.529 178.494 176.870 0.159 0.000 1.103 16 L CA 2.513 57.469 54.840 0.194 0.000 0.769 16 L CB -0.138 41.981 42.059 0.100 0.000 0.908 16 L HN -0.196 7.983 8.230 0.098 0.111 0.438 17 E N -1.313 118.925 120.200 0.065 0.000 2.333 17 E HA -0.298 4.074 4.350 0.037 0.000 0.198 17 E C 2.344 178.925 176.600 -0.031 0.000 1.007 17 E CA 2.422 58.839 56.400 0.028 0.000 0.845 17 E CB -0.708 29.009 29.700 0.030 0.000 0.766 17 E HN -0.522 7.735 8.360 0.060 0.139 0.507 18 N N -0.566 118.059 118.700 -0.125 0.000 2.443 18 N HA -0.226 4.378 4.740 -0.227 0.000 0.184 18 N C 0.598 175.807 175.510 -0.501 0.000 1.037 18 N CA 2.043 54.880 53.050 -0.356 0.000 0.896 18 N CB 0.229 38.368 38.487 -0.580 0.000 0.959 18 N HN -0.309 7.800 8.380 -0.068 0.230 0.442 19 Y N -4.235 116.072 120.300 0.011 0.000 2.485 19 Y HA 0.031 4.585 4.550 0.007 0.000 0.260 19 Y C -0.327 175.575 175.900 0.004 0.000 1.173 19 Y CA -0.091 58.012 58.100 0.006 0.000 1.252 19 Y CB -0.375 38.088 38.460 0.004 0.000 1.123 19 Y HN -0.615 7.399 8.280 0.009 0.271 0.524 20 C N 1.060 120.402 119.300 0.070 0.000 2.604 20 C HA -0.048 4.449 4.460 0.061 0.000 0.396 20 C C -0.367 174.639 174.990 0.027 0.000 1.282 20 C CA 0.078 59.124 59.018 0.047 0.000 2.292 20 C CB -0.229 27.527 27.740 0.026 0.000 2.633 20 C HN -0.506 7.563 8.230 0.025 0.176 0.620 21 N N 0.000 118.716 118.700 0.026 0.000 1.763 21 N HA 0.000 4.748 4.740 0.014 0.000 0.220 21 N CA 0.000 53.060 53.050 0.017 0.000 0.885 21 N CB 0.000 38.498 38.487 0.019 0.000 1.341 21 N HN 0.000 8.398 8.380 0.030 0.000 0.667