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 1tyl_1_A 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 3.956 3.960 -0.006 0.000 0.244 1 G C 0.000 174.893 174.900 -0.011 0.000 0.946 1 G CA 0.000 45.135 45.100 0.058 0.000 0.502 2 I N 0.100 120.525 120.570 -0.242 0.000 2.194 2 I HA -0.192 3.974 4.170 -0.006 0.000 0.246 2 I C 2.619 178.610 176.117 -0.210 0.000 1.093 2 I CA 1.689 62.700 61.300 -0.481 0.000 1.355 2 I CB -0.054 37.336 38.000 -1.016 0.000 1.046 2 I HN 0.281 nan 8.210 nan 0.000 0.413 3 V N 1.824 121.653 119.914 -0.142 0.000 2.255 3 V HA -0.283 3.833 4.120 -0.006 0.000 0.247 3 V C 2.542 178.610 176.094 -0.044 0.000 1.051 3 V CA 2.229 64.480 62.300 -0.082 0.000 1.018 3 V CB -1.020 30.765 31.823 -0.063 0.000 0.641 3 V HN 0.517 nan 8.190 nan 0.000 0.445 4 E N 0.403 120.587 120.200 -0.027 0.000 2.049 4 E HA -0.308 4.038 4.350 -0.006 0.000 0.198 4 E C 2.098 178.702 176.600 0.007 0.000 1.007 4 E CA 1.729 58.127 56.400 -0.004 0.000 0.809 4 E CB -0.719 28.986 29.700 0.008 0.000 0.749 4 E HN 0.672 nan 8.360 nan 0.000 0.450 5 Q N -0.321 119.491 119.800 0.020 0.000 2.016 5 Q HA -0.068 4.268 4.340 -0.006 0.000 0.200 5 Q C 2.279 178.301 176.000 0.036 0.000 0.978 5 Q CA 1.888 57.720 55.803 0.048 0.000 0.833 5 Q CB 0.014 28.820 28.738 0.113 0.000 0.895 5 Q HN 0.371 nan 8.270 nan 0.000 0.427 6 c N -1.706 116.899 118.600 0.008 0.000 2.791 6 c HA 0.140 4.706 4.570 -0.006 0.000 0.288 6 c C 2.517 176.599 174.090 -0.015 0.000 1.271 6 c CA -0.772 55.558 56.329 0.001 0.000 1.726 6 c CB -0.611 41.896 42.510 -0.005 0.000 2.145 6 c HN 0.665 nan 8.230 nan 0.000 0.572 7 C N 0.546 119.832 119.300 -0.025 0.000 2.664 7 C HA 0.029 4.486 4.460 -0.006 0.000 0.285 7 C C 2.914 177.896 174.990 -0.013 0.000 1.386 7 C CA 1.483 60.487 59.018 -0.023 0.000 1.753 7 C CB -1.017 26.703 27.740 -0.032 0.000 2.115 7 C HN 0.516 nan 8.230 nan 0.000 0.577 8 T N 1.577 116.124 114.554 -0.012 0.000 2.737 8 T HA -0.060 4.286 4.350 -0.006 0.000 0.269 8 T C 0.927 175.627 174.700 0.000 0.000 1.040 8 T CA 1.825 63.922 62.100 -0.005 0.000 1.142 8 T CB -0.295 68.571 68.868 -0.005 0.000 0.861 8 T HN 0.854 nan 8.240 nan 0.000 0.456 9 S N -0.964 114.739 115.700 0.004 0.000 2.874 9 S HA 0.710 5.176 4.470 -0.006 0.000 0.318 9 S C -0.838 173.768 174.600 0.010 0.000 1.109 9 S CA -1.104 57.101 58.200 0.009 0.000 0.878 9 S CB 1.255 64.463 63.200 0.014 0.000 1.307 9 S HN 0.164 nan 8.310 nan 0.000 0.592 10 I N 0.484 121.062 120.570 0.014 0.000 2.412 10 I HA 0.414 4.580 4.170 -0.006 0.000 0.296 10 I C -0.791 175.340 176.117 0.024 0.000 0.987 10 I CA -0.474 60.834 61.300 0.015 0.000 1.180 10 I CB 1.496 39.502 38.000 0.011 0.000 1.340 10 I HN 0.593 nan 8.210 nan 0.000 0.455 11 c N 4.784 123.398 118.600 0.024 0.000 2.295 11 c HA 0.477 5.043 4.570 -0.006 0.000 0.331 11 c C 0.821 174.922 174.090 0.018 0.000 1.280 11 c CA -0.591 55.759 56.329 0.035 0.000 1.746 11 c CB 0.328 42.866 42.510 0.047 0.000 2.328 11 c HN 0.894 nan 8.230 nan 0.000 0.521 12 S N 3.441 119.157 115.700 0.027 0.000 2.608 12 S HA 0.198 4.664 4.470 -0.006 0.000 0.261 12 S C 1.040 175.593 174.600 -0.078 0.000 1.314 12 S CA -0.553 57.647 58.200 -0.000 0.000 0.992 12 S CB 0.385 63.627 63.200 0.071 0.000 0.935 12 S HN 0.704 nan 8.310 nan 0.000 0.564 13 L N 0.786 121.867 121.223 -0.236 0.000 2.129 13 L HA -0.067 4.269 4.340 -0.006 0.000 0.212 13 L C 1.859 178.452 176.870 -0.461 0.000 1.087 13 L CA 1.855 56.456 54.840 -0.399 0.000 0.757 13 L CB -1.252 40.441 42.059 -0.609 0.000 0.896 13 L HN 0.793 nan 8.230 nan 0.000 0.434 14 Y N -0.250 120.057 120.300 0.012 0.000 2.220 14 Y HA -0.150 4.399 4.550 -0.002 0.000 0.291 14 Y C 2.719 178.615 175.900 -0.006 0.000 1.129 14 Y CA 1.476 59.576 58.100 0.000 0.000 1.161 14 Y CB -0.812 37.645 38.460 -0.004 0.000 0.997 14 Y HN 0.323 nan 8.280 nan 0.000 0.522 15 Q N -0.869 118.997 119.800 0.109 0.000 2.167 15 Q HA -0.140 4.196 4.340 -0.006 0.000 0.202 15 Q C 2.082 178.139 176.000 0.096 0.000 0.970 15 Q CA 0.989 56.840 55.803 0.081 0.000 0.855 15 Q CB -0.271 28.523 28.738 0.093 0.000 0.911 15 Q HN 0.323 nan 8.270 nan 0.000 0.438 16 L N 1.072 122.348 121.223 0.087 0.000 2.093 16 L HA -0.141 4.195 4.340 -0.006 0.000 0.208 16 L C 1.645 178.586 176.870 0.117 0.000 1.085 16 L CA 1.709 56.635 54.840 0.142 0.000 0.755 16 L CB -0.186 41.898 42.059 0.041 0.000 0.904 16 L HN 0.181 nan 8.230 nan 0.000 0.435 17 E N -1.074 119.148 120.200 0.036 0.000 2.409 17 E HA -0.172 4.174 4.350 -0.006 0.000 0.198 17 E C 1.595 178.179 176.600 -0.027 0.000 1.024 17 E CA 0.700 57.116 56.400 0.026 0.000 0.861 17 E CB -0.327 29.402 29.700 0.048 0.000 0.788 17 E HN 0.648 nan 8.360 nan 0.000 0.521 18 N N 0.031 118.652 118.700 -0.131 0.000 2.364 18 N HA -0.138 4.598 4.740 -0.006 0.000 0.183 18 N C 0.663 175.902 175.510 -0.451 0.000 1.022 18 N CA 0.663 53.512 53.050 -0.336 0.000 0.883 18 N CB 0.041 38.209 38.487 -0.533 0.000 0.965 18 N HN 0.214 nan 8.380 nan 0.000 0.438 19 Y N -0.058 120.250 120.300 0.013 0.000 2.457 19 Y HA 0.225 4.772 4.550 -0.004 0.000 0.263 19 Y C 0.866 176.770 175.900 0.006 0.000 1.164 19 Y CA -0.766 57.339 58.100 0.007 0.000 1.274 19 Y CB -0.287 38.175 38.460 0.004 0.000 1.097 19 Y HN 0.028 nan 8.280 nan 0.000 0.523 20 C N 1.062 120.411 119.300 0.082 0.000 2.480 20 C HA 0.258 4.714 4.460 -0.006 0.000 0.358 20 C C 0.796 175.810 174.990 0.040 0.000 1.309 20 C CA -1.029 58.024 59.018 0.059 0.000 2.465 20 C CB 0.237 28.000 27.740 0.038 0.000 2.379 20 C HN 0.356 nan 8.230 nan 0.000 0.642 21 N N 0.000 118.720 118.700 0.034 0.000 1.763 21 N HA 0.000 4.736 4.740 -0.006 0.000 0.220 21 N CA 0.000 53.065 53.050 0.024 0.000 0.885 21 N CB 0.000 38.501 38.487 0.023 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667