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 2rl0_1_G DATA FIRST_RESID 638 DATA SEQUENCE GQVTTESNLV EFDEEST 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 638 G HA2 0.000 nan 3.960 nan 0.000 0.244 638 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 638 G C 0.000 174.900 174.900 0.001 0.000 0.946 638 G CA 0.000 45.100 45.100 0.001 0.000 0.502 639 Q N 0.922 120.723 119.800 0.001 0.000 2.300 639 Q HA 0.391 4.731 4.340 -0.000 0.000 0.280 639 Q C -0.355 175.645 176.000 0.001 0.000 1.033 639 Q CA -0.034 55.770 55.803 0.001 0.000 0.903 639 Q CB 0.929 29.668 28.738 0.001 0.000 1.195 639 Q HN 0.351 nan 8.270 nan 0.000 0.386 640 V N 3.989 123.903 119.914 0.001 0.000 2.435 640 V HA 0.353 4.473 4.120 -0.000 0.000 0.290 640 V C -0.164 175.931 176.094 0.001 0.000 1.030 640 V CA -0.614 61.687 62.300 0.001 0.000 0.881 640 V CB 1.777 33.601 31.823 0.001 0.000 0.983 640 V HN 0.814 nan 8.190 nan 0.000 0.445 641 T N 3.176 117.731 114.554 0.002 0.000 2.786 641 T HA 0.433 4.783 4.350 -0.000 0.000 0.283 641 T C 0.020 174.722 174.700 0.002 0.000 0.992 641 T CA -0.338 61.763 62.100 0.002 0.000 0.954 641 T CB 1.282 70.151 68.868 0.002 0.000 0.934 641 T HN 0.708 nan 8.240 nan 0.000 0.440 642 T N 4.273 118.829 114.554 0.002 0.000 2.829 642 T HA 0.537 4.887 4.350 -0.000 0.000 0.282 642 T C -0.136 174.566 174.700 0.003 0.000 0.990 642 T CA -0.803 61.298 62.100 0.003 0.000 1.028 642 T CB 1.188 70.058 68.868 0.002 0.000 0.951 642 T HN 0.560 nan 8.240 nan 0.000 0.460 643 E N 0.835 121.038 120.200 0.004 0.000 2.429 643 E HA 0.677 5.026 4.350 -0.000 0.000 0.276 643 E C -1.012 175.591 176.600 0.005 0.000 0.953 643 E CA -1.008 55.394 56.400 0.004 0.000 0.787 643 E CB 2.236 31.938 29.700 0.005 0.000 1.307 643 E HN 0.680 nan 8.360 nan 0.000 0.458 644 S N 1.212 116.916 115.700 0.006 0.000 2.570 644 S HA 0.553 5.022 4.470 -0.000 0.000 0.270 644 S C -1.289 173.317 174.600 0.010 0.000 1.149 644 S CA -0.965 57.239 58.200 0.007 0.000 0.837 644 S CB 1.914 65.118 63.200 0.006 0.000 1.124 644 S HN 0.493 nan 8.310 nan 0.000 0.465 645 N N 0.708 119.415 118.700 0.012 0.000 2.478 645 N HA 0.457 5.197 4.740 -0.000 0.000 0.291 645 N C -2.295 173.227 175.510 0.020 0.000 1.090 645 N CA -0.350 52.709 53.050 0.016 0.000 0.911 645 N CB 1.789 40.287 38.487 0.017 0.000 1.546 645 N HN 0.752 nan 8.380 nan 0.000 0.500 646 L N 4.176 125.413 121.223 0.023 0.000 2.376 646 L HA 0.586 4.926 4.340 -0.000 0.000 0.275 646 L C -1.568 175.328 176.870 0.042 0.000 0.987 646 L CA -0.568 54.287 54.840 0.026 0.000 0.828 646 L CB 1.685 43.754 42.059 0.017 0.000 1.249 646 L HN 0.197 nan 8.230 nan 0.000 0.409 647 V N 4.483 124.432 119.914 0.058 0.000 2.398 647 V HA 0.586 4.706 4.120 -0.000 0.000 0.286 647 V C -0.436 175.713 176.094 0.092 0.000 1.026 647 V CA -0.508 61.858 62.300 0.109 0.000 0.868 647 V CB 1.500 33.424 31.823 0.168 0.000 0.982 647 V HN 0.801 nan 8.190 nan 0.000 0.443 648 E N 4.950 125.223 120.200 0.121 0.000 2.263 648 E HA 0.699 5.049 4.350 -0.000 0.000 0.268 648 E C -1.397 175.300 176.600 0.162 0.000 0.884 648 E CA -0.459 55.966 56.400 0.041 0.000 0.766 648 E CB 2.485 32.191 29.700 0.011 0.000 1.196 648 E HN 0.615 nan 8.360 nan 0.000 0.416 649 F N -0.875 119.075 119.950 -0.000 0.000 2.686 649 F HA 0.678 5.205 4.527 -0.000 0.000 0.311 649 F C -1.262 174.538 175.800 -0.000 0.000 1.128 649 F CA -1.152 56.848 58.000 -0.000 0.000 0.946 649 F CB 1.335 40.335 39.000 -0.000 0.000 1.336 649 F HN 0.099 nan 8.300 nan 0.000 0.457 650 D N 0.068 120.598 120.400 0.217 0.000 2.419 650 D HA 0.609 5.249 4.640 -0.000 0.000 0.234 650 D C -1.150 175.289 176.300 0.232 0.000 1.014 650 D CA -0.279 53.798 54.000 0.128 0.000 0.919 650 D CB 2.075 42.911 40.800 0.060 0.000 1.366 650 D HN 0.776 nan 8.370 nan 0.000 0.490 651 E N -0.622 119.675 120.200 0.161 0.000 2.447 651 E HA 0.487 4.836 4.350 -0.000 0.000 0.279 651 E C -1.040 175.606 176.600 0.076 0.000 1.053 651 E CA -0.909 55.569 56.400 0.130 0.000 0.840 651 E CB 1.524 31.322 29.700 0.163 0.000 1.409 651 E HN 0.245 nan 8.360 nan 0.000 0.461 652 E N 0.333 120.566 120.200 0.056 0.000 2.239 652 E HA 0.587 4.937 4.350 -0.000 0.000 0.261 652 E C -0.837 175.785 176.600 0.037 0.000 1.016 652 E CA -0.881 55.541 56.400 0.038 0.000 0.882 652 E CB 1.788 31.505 29.700 0.028 0.000 1.190 652 E HN 0.565 nan 8.360 nan 0.000 0.415 653 S N -0.297 115.420 115.700 0.028 0.000 2.550 653 S HA 0.687 5.157 4.470 -0.000 0.000 0.270 653 S C -0.601 174.009 174.600 0.017 0.000 1.145 653 S CA -0.856 57.359 58.200 0.025 0.000 0.852 653 S CB 1.743 64.960 63.200 0.028 0.000 1.119 653 S HN 0.600 nan 8.310 nan 0.000 0.465 654 T N 0.000 114.563 114.554 0.014 0.000 0.000 654 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 654 T CA 0.000 62.106 62.100 0.011 0.000 0.000 654 T CB 0.000 68.874 68.868 0.009 0.000 0.000 654 T HN 0.000 nan 8.240 nan 0.000 0.000