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_J DATA FIRST_RESID 640 DATA SEQUENCE VTTESNLVEF DEE 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 640 V HA 0.000 nan 4.120 nan 0.000 0.244 640 V C 0.000 176.094 176.094 0.001 0.000 1.182 640 V CA 0.000 62.300 62.300 0.001 0.000 1.235 640 V CB 0.000 31.823 31.823 0.000 0.000 1.184 641 T N 2.172 116.726 114.554 0.001 0.000 2.952 641 T HA 0.732 5.082 4.350 0.000 0.000 0.305 641 T C -0.481 174.219 174.700 0.001 0.000 1.064 641 T CA -0.370 61.731 62.100 0.001 0.000 1.008 641 T CB 1.872 70.740 68.868 0.001 0.000 1.078 641 T HN 0.878 nan 8.240 nan 0.000 0.459 642 T N 3.119 117.673 114.554 0.001 0.000 2.829 642 T HA 0.625 4.975 4.350 0.000 0.000 0.282 642 T C -0.584 174.117 174.700 0.002 0.000 0.990 642 T CA -0.598 61.502 62.100 0.001 0.000 1.028 642 T CB 1.335 70.204 68.868 0.001 0.000 0.951 642 T HN 0.801 nan 8.240 nan 0.000 0.460 643 E N 1.208 121.409 120.200 0.002 0.000 2.340 643 E HA 0.577 4.927 4.350 0.000 0.000 0.273 643 E C -1.377 175.225 176.600 0.003 0.000 0.891 643 E CA -0.589 55.813 56.400 0.003 0.000 0.757 643 E CB 1.770 31.471 29.700 0.003 0.000 1.231 643 E HN 0.504 nan 8.360 nan 0.000 0.439 644 S N 1.891 117.593 115.700 0.003 0.000 2.526 644 S HA 0.489 4.959 4.470 0.000 0.000 0.293 644 S C -1.223 173.381 174.600 0.006 0.000 1.092 644 S CA -0.796 57.406 58.200 0.004 0.000 0.980 644 S CB 1.304 64.506 63.200 0.003 0.000 1.048 644 S HN 0.485 nan 8.310 nan 0.000 0.483 645 N N 2.399 121.103 118.700 0.007 0.000 2.480 645 N HA 0.442 5.182 4.740 0.000 0.000 0.289 645 N C -2.045 173.471 175.510 0.010 0.000 1.073 645 N CA -0.469 52.588 53.050 0.010 0.000 0.885 645 N CB 1.338 39.832 38.487 0.013 0.000 1.421 645 N HN 0.489 nan 8.380 nan 0.000 0.503 646 L N 4.419 125.650 121.223 0.013 0.000 2.343 646 L HA 0.577 4.917 4.340 0.000 0.000 0.278 646 L C -1.413 175.471 176.870 0.023 0.000 0.996 646 L CA -0.649 54.197 54.840 0.010 0.000 0.831 646 L CB 1.547 43.609 42.059 0.004 0.000 1.232 646 L HN 0.235 nan 8.230 nan 0.000 0.413 647 V N 5.092 125.023 119.914 0.028 0.000 2.398 647 V HA 0.588 4.708 4.120 0.000 0.000 0.286 647 V C -0.324 175.783 176.094 0.022 0.000 1.026 647 V CA -0.477 61.861 62.300 0.063 0.000 0.868 647 V CB 1.680 33.566 31.823 0.106 0.000 0.982 647 V HN 0.792 nan 8.190 nan 0.000 0.443 648 E N 4.470 124.699 120.200 0.050 0.000 2.356 648 E HA 0.720 5.070 4.350 0.000 0.000 0.275 648 E C -1.589 175.062 176.600 0.086 0.000 0.904 648 E CA -0.542 55.828 56.400 -0.049 0.000 0.757 648 E CB 3.021 32.695 29.700 -0.043 0.000 1.232 648 E HN 0.575 nan 8.360 nan 0.000 0.442 649 F N -0.947 119.003 119.950 -0.000 0.000 2.713 649 F HA 0.627 5.154 4.527 -0.000 0.000 0.311 649 F C -1.530 174.270 175.800 -0.000 0.000 1.141 649 F CA -1.052 56.948 58.000 -0.000 0.000 0.939 649 F CB 1.666 40.666 39.000 -0.000 0.000 1.325 649 F HN 0.156 nan 8.300 nan 0.000 0.453 650 D N 1.110 121.669 120.400 0.264 0.000 2.855 650 D HA 0.391 5.031 4.640 0.000 0.000 0.241 650 D C -1.503 174.888 176.300 0.151 0.000 1.277 650 D CA 0.034 54.115 54.000 0.136 0.000 0.918 650 D CB 2.091 42.931 40.800 0.068 0.000 1.462 650 D HN 0.916 nan 8.370 nan 0.000 0.559 651 E N 1.561 121.841 120.200 0.133 0.000 2.445 651 E HA 0.514 4.864 4.350 0.000 0.000 0.279 651 E C -0.889 175.750 176.600 0.065 0.000 1.018 651 E CA -0.861 55.596 56.400 0.095 0.000 0.816 651 E CB 1.797 31.561 29.700 0.106 0.000 1.356 651 E HN 0.189 nan 8.360 nan 0.000 0.462 652 E N 0.000 120.227 120.200 0.044 0.000 0.000 652 E HA 0.000 4.350 4.350 0.000 0.000 0.000 652 E CA 0.000 56.419 56.400 0.032 0.000 0.000 652 E CB 0.000 29.713 29.700 0.022 0.000 0.000 652 E HN 0.000 nan 8.360 nan 0.000 0.000