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 1dfn_1_A DATA FIRST_RESID 2 DATA SEQUENCE DcYcRIPAcI AGERRYGTcI YQGRLWAFcc 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.099 176.300 -0.336 0.000 2.045 2 D CA 0.000 53.870 54.000 -0.217 0.000 0.868 2 D CB 0.000 40.646 40.800 -0.257 0.000 0.688 3 c N 1.345 119.654 118.600 -0.485 0.000 2.435 3 c HA 0.801 5.372 4.570 0.001 0.000 0.333 3 c C -0.810 172.853 174.090 -0.713 0.000 1.202 3 c CA -0.523 55.511 56.329 -0.492 0.000 1.830 3 c CB 0.022 42.233 42.510 -0.498 0.000 2.326 3 c HN 0.438 nan 8.230 nan 0.000 0.507 4 Y N -0.490 119.740 120.300 -0.117 0.000 2.576 4 Y HA 0.492 5.043 4.550 0.000 0.000 0.346 4 Y C 0.040 175.985 175.900 0.075 0.000 1.018 4 Y CA -0.761 57.336 58.100 -0.005 0.000 1.050 4 Y CB 1.051 39.512 38.460 0.002 0.000 1.280 4 Y HN 0.550 nan 8.280 nan 0.000 0.474 5 c N 3.015 121.768 118.600 0.255 0.000 2.285 5 c HA 0.657 5.227 4.570 0.001 0.000 0.335 5 c C -0.071 174.288 174.090 0.449 0.000 1.267 5 c CA -0.755 55.742 56.329 0.279 0.000 1.762 5 c CB -0.772 41.701 42.510 -0.061 0.000 2.365 5 c HN 0.688 nan 8.230 nan 0.000 0.527 6 R N 2.999 123.823 120.500 0.540 0.000 2.744 6 R HA 0.788 5.129 4.340 0.001 0.000 0.279 6 R C -1.452 175.054 176.300 0.343 0.000 0.977 6 R CA -0.671 55.714 56.100 0.475 0.000 0.906 6 R CB 2.081 32.519 30.300 0.231 0.000 1.197 6 R HN 0.594 nan 8.270 nan 0.000 0.463 7 I N 2.282 122.944 120.570 0.153 0.000 2.569 7 I HA 0.284 4.454 4.170 0.001 0.000 0.290 7 I C -1.408 174.681 176.117 -0.046 0.000 1.088 7 I CA -1.615 59.617 61.300 -0.113 0.000 1.047 7 I CB 2.936 40.638 38.000 -0.496 0.000 1.237 7 I HN 0.585 nan 8.210 nan 0.000 0.421 8 P HA 0.358 nan 4.420 nan 0.000 0.245 8 P C -0.186 177.100 177.300 -0.023 0.000 1.203 8 P CA 0.312 63.375 63.100 -0.062 0.000 0.792 8 P CB 0.853 32.520 31.700 -0.055 0.000 0.997 9 A N -1.115 121.708 122.820 0.005 0.000 2.564 9 A HA 0.502 4.822 4.320 0.001 0.000 0.291 9 A C -0.907 176.694 177.584 0.029 0.000 1.102 9 A CA -0.592 51.456 52.037 0.018 0.000 0.660 9 A CB 0.407 19.406 19.000 -0.001 0.000 1.283 9 A HN 0.072 nan 8.150 nan 0.000 0.430 10 c N 0.899 119.511 118.600 0.021 0.000 2.657 10 c HA 0.529 5.100 4.570 0.001 0.000 0.404 10 c C 1.047 175.133 174.090 -0.006 0.000 1.291 10 c CA 0.061 56.398 56.329 0.014 0.000 2.218 10 c CB -0.984 41.523 42.510 -0.005 0.000 2.687 10 c HN 0.731 nan 8.230 nan 0.000 0.634 11 I N 0.737 121.298 120.570 -0.017 0.000 3.204 11 I HA 0.740 4.911 4.170 0.001 0.000 0.313 11 I C 0.475 176.578 176.117 -0.023 0.000 1.082 11 I CA -0.770 60.514 61.300 -0.027 0.000 1.033 11 I CB 0.708 38.681 38.000 -0.046 0.000 1.304 11 I HN 0.637 nan 8.210 nan 0.000 0.536 12 A N 1.609 124.415 122.820 -0.023 0.000 2.567 12 A HA 0.401 4.722 4.320 0.001 0.000 0.240 12 A C 1.187 178.764 177.584 -0.012 0.000 1.053 12 A CA 0.630 52.657 52.037 -0.017 0.000 0.755 12 A CB -1.091 17.900 19.000 -0.016 0.000 0.978 12 A HN 1.935 nan 8.150 nan 0.000 0.507 13 G N 1.705 110.502 108.800 -0.005 0.000 2.157 13 G HA2 -0.177 3.784 3.960 0.001 0.000 0.248 13 G HA3 -0.177 3.784 3.960 0.001 0.000 0.248 13 G C -0.112 174.799 174.900 0.018 0.000 0.979 13 G CA 0.551 45.654 45.100 0.006 0.000 0.650 13 G HN 0.906 nan 8.290 nan 0.000 0.529 14 E N -0.748 119.458 120.200 0.010 0.000 2.336 14 E HA 0.823 5.174 4.350 0.001 0.000 0.267 14 E C 0.195 176.781 176.600 -0.022 0.000 0.906 14 E CA -0.386 56.026 56.400 0.022 0.000 0.781 14 E CB 1.552 31.266 29.700 0.024 0.000 1.261 14 E HN 0.666 nan 8.360 nan 0.000 0.436 15 R N 1.265 121.729 120.500 -0.061 0.000 2.795 15 R HA 0.513 4.853 4.340 0.001 0.000 0.275 15 R C -0.737 175.345 176.300 -0.363 0.000 0.981 15 R CA -0.864 55.095 56.100 -0.236 0.000 0.917 15 R CB 1.280 31.392 30.300 -0.312 0.000 1.202 15 R HN 0.632 nan 8.270 nan 0.000 0.469 16 R N 1.272 121.577 120.500 -0.325 0.000 2.298 16 R HA 0.320 4.660 4.340 0.001 0.000 0.310 16 R C -0.686 175.396 176.300 -0.364 0.000 1.068 16 R CA 0.182 56.153 56.100 -0.215 0.000 0.957 16 R CB 0.393 30.642 30.300 -0.086 0.000 1.003 16 R HN 0.782 nan 8.270 nan 0.000 0.454 17 Y N 2.542 122.882 120.300 0.068 0.000 2.453 17 Y HA 0.383 4.934 4.550 0.000 0.000 0.247 17 Y C 0.968 177.034 175.900 0.277 0.000 1.124 17 Y CA 0.532 58.724 58.100 0.154 0.000 1.243 17 Y CB 1.805 40.360 38.460 0.158 0.000 1.213 17 Y HN 0.867 nan 8.280 nan 0.000 0.523 18 G N -1.102 107.962 108.800 0.441 0.000 2.435 18 G HA2 0.415 4.375 3.960 0.001 0.000 0.296 18 G HA3 0.415 4.375 3.960 0.001 0.000 0.296 18 G C -1.331 173.750 174.900 0.300 0.000 1.240 18 G CA -0.648 44.653 45.100 0.334 0.000 0.872 18 G HN -0.230 nan 8.290 nan 0.000 0.480 19 T N -0.597 114.082 114.554 0.209 0.000 2.900 19 T HA 0.605 4.956 4.350 0.001 0.000 0.295 19 T C -0.709 174.084 174.700 0.155 0.000 1.044 19 T CA -0.238 61.981 62.100 0.199 0.000 0.995 19 T CB 1.378 70.328 68.868 0.136 0.000 1.072 19 T HN 0.801 nan 8.240 nan 0.000 0.473 20 c N 2.233 120.978 118.600 0.242 0.000 2.529 20 c HA 0.725 5.296 4.570 0.001 0.000 0.329 20 c C -0.130 174.118 174.090 0.263 0.000 1.194 20 c CA -1.009 55.415 56.329 0.158 0.000 1.779 20 c CB 0.277 42.838 42.510 0.085 0.000 2.322 20 c HN 0.798 nan 8.230 nan 0.000 0.500 21 I N 2.177 122.852 120.570 0.174 0.000 2.389 21 I HA 0.484 4.654 4.170 0.001 0.000 0.288 21 I C -1.061 175.210 176.117 0.257 0.000 0.999 21 I CA -0.224 61.219 61.300 0.238 0.000 1.129 21 I CB 1.206 39.288 38.000 0.136 0.000 1.288 21 I HN 0.687 nan 8.210 nan 0.000 0.444 22 Y N 5.754 126.163 120.300 0.183 0.000 2.409 22 Y HA 0.156 4.707 4.550 0.001 0.000 0.321 22 Y C -0.512 175.573 175.900 0.309 0.000 1.209 22 Y CA -1.070 57.068 58.100 0.063 0.000 1.086 22 Y CB 1.236 39.488 38.460 -0.346 0.000 1.320 22 Y HN 0.649 nan 8.280 nan 0.000 0.440 23 Q N 4.214 123.877 119.800 -0.227 0.000 2.453 23 Q HA -0.212 4.128 4.340 0.001 0.000 0.294 23 Q C 0.991 176.987 176.000 -0.006 0.000 1.295 23 Q CA 1.602 57.275 55.803 -0.217 0.000 0.853 23 Q CB -1.735 26.774 28.738 -0.383 0.000 1.193 23 Q HN 1.802 nan 8.270 nan 0.000 0.461 24 G N -0.016 108.813 108.800 0.048 0.000 2.179 24 G HA2 -0.345 3.616 3.960 0.001 0.000 0.257 24 G HA3 -0.345 3.616 3.960 0.001 0.000 0.257 24 G C 0.144 175.092 174.900 0.081 0.000 1.010 24 G CA 0.961 46.095 45.100 0.057 0.000 0.736 24 G HN 0.397 nan 8.290 nan 0.000 0.513 25 R N -1.167 119.428 120.500 0.159 0.000 2.867 25 R HA 0.715 5.056 4.340 0.001 0.000 0.268 25 R C -0.289 176.133 176.300 0.205 0.000 1.014 25 R CA -1.107 55.045 56.100 0.088 0.000 0.946 25 R CB 1.257 31.502 30.300 -0.092 0.000 1.208 25 R HN 0.130 nan 8.270 nan 0.000 0.477 26 L N 1.164 122.422 121.223 0.058 0.000 2.307 26 L HA 0.447 4.787 4.340 0.001 0.000 0.282 26 L C -0.983 175.912 176.870 0.042 0.000 1.051 26 L CA -0.436 54.492 54.840 0.146 0.000 0.804 26 L CB 0.610 42.709 42.059 0.066 0.000 1.197 26 L HN 0.394 nan 8.230 nan 0.000 0.431 27 W N 1.158 122.521 121.300 0.106 0.000 2.864 27 W HA 0.670 5.330 4.660 0.000 0.000 0.343 27 W C -0.187 176.411 176.519 0.130 0.000 1.109 27 W CA -0.596 56.823 57.345 0.123 0.000 1.192 27 W CB 1.690 31.248 29.460 0.162 0.000 1.426 27 W HN 0.419 nan 8.180 nan 0.000 0.529 28 A N 2.379 125.397 122.820 0.330 0.000 2.363 28 A HA 0.526 4.846 4.320 0.001 0.000 0.270 28 A C -1.333 176.458 177.584 0.345 0.000 1.121 28 A CA -0.326 51.865 52.037 0.257 0.000 0.800 28 A CB 0.037 19.129 19.000 0.154 0.000 1.052 28 A HN 0.537 nan 8.150 nan 0.000 0.493 29 F N 3.155 123.204 119.950 0.165 0.000 2.405 29 F HA 0.536 5.063 4.527 0.001 0.000 0.355 29 F C -0.367 175.545 175.800 0.186 0.000 1.121 29 F CA -1.180 56.917 58.000 0.161 0.000 1.112 29 F CB 0.532 39.611 39.000 0.131 0.000 1.126 29 F HN 0.518 nan 8.300 nan 0.000 0.481 30 c N 5.216 123.678 118.600 -0.230 0.000 2.507 30 c HA 0.795 5.365 4.570 0.001 0.000 0.319 30 c C -0.474 173.515 174.090 -0.168 0.000 1.208 30 c CA -0.809 55.445 56.329 -0.126 0.000 1.619 30 c CB 0.184 42.714 42.510 0.035 0.000 2.230 30 c HN 1.008 nan 8.230 nan 0.000 0.492 31 c N 0.000 118.617 118.600 0.029 0.000 2.653 31 c HA 0.000 4.570 4.570 0.001 0.000 0.325 31 c CA 0.000 56.354 56.329 0.041 0.000 1.963 31 c CB 0.000 42.468 42.510 -0.069 0.000 2.134 31 c HN 0.000 nan 8.230 nan 0.000 0.568