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_H DATA FIRST_RESID 639 DATA SEQUENCE QVTTESNLVE FDEESTK 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 639 Q HA 0.000 nan 4.340 nan 0.000 0.214 639 Q C 0.000 176.000 176.000 0.000 0.000 1.003 639 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 639 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 640 V N 1.795 121.709 119.914 -0.000 0.000 2.398 640 V HA 0.602 4.722 4.120 0.000 0.000 0.286 640 V C 0.102 176.196 176.094 -0.000 0.000 1.026 640 V CA -0.128 62.172 62.300 -0.000 0.000 0.868 640 V CB 1.206 33.029 31.823 -0.000 0.000 0.982 640 V HN 0.873 nan 8.190 nan 0.000 0.443 641 T N 0.719 115.273 114.554 -0.000 0.000 2.794 641 T HA 0.571 4.921 4.350 0.000 0.000 0.280 641 T C -0.135 174.565 174.700 -0.000 0.000 0.987 641 T CA -0.561 61.539 62.100 -0.000 0.000 0.993 641 T CB 1.386 70.254 68.868 -0.000 0.000 0.939 641 T HN 0.525 nan 8.240 nan 0.000 0.449 642 T N 3.078 117.632 114.554 -0.001 0.000 2.829 642 T HA 0.579 4.929 4.350 0.000 0.000 0.282 642 T C -0.585 174.114 174.700 -0.001 0.000 0.990 642 T CA -0.617 61.482 62.100 -0.001 0.000 1.028 642 T CB 1.228 70.096 68.868 -0.001 0.000 0.951 642 T HN 0.837 nan 8.240 nan 0.000 0.460 643 E N 1.623 121.823 120.200 -0.001 0.000 2.321 643 E HA 0.524 4.875 4.350 0.000 0.000 0.278 643 E C -1.260 175.339 176.600 -0.001 0.000 0.902 643 E CA -0.673 55.726 56.400 -0.001 0.000 0.758 643 E CB 1.302 31.002 29.700 -0.001 0.000 1.213 643 E HN 0.678 nan 8.360 nan 0.000 0.426 644 S N 3.129 118.827 115.700 -0.003 0.000 2.568 644 S HA 0.699 5.170 4.470 0.000 0.000 0.293 644 S C -0.849 173.748 174.600 -0.005 0.000 1.089 644 S CA -0.996 57.202 58.200 -0.003 0.000 0.945 644 S CB 1.510 64.707 63.200 -0.005 0.000 1.077 644 S HN 0.444 nan 8.310 nan 0.000 0.485 645 N N 0.786 119.484 118.700 -0.004 0.000 2.533 645 N HA 0.528 5.268 4.740 0.000 0.000 0.289 645 N C -1.980 173.526 175.510 -0.007 0.000 1.103 645 N CA -0.344 52.703 53.050 -0.005 0.000 0.877 645 N CB 1.517 40.004 38.487 0.001 0.000 1.419 645 N HN 0.692 nan 8.380 nan 0.000 0.517 646 L N 2.980 124.190 121.223 -0.021 0.000 2.356 646 L HA 0.723 5.063 4.340 0.000 0.000 0.277 646 L C -1.002 175.829 176.870 -0.066 0.000 0.996 646 L CA -1.014 53.808 54.840 -0.030 0.000 0.822 646 L CB 1.566 43.605 42.059 -0.032 0.000 1.256 646 L HN 0.293 nan 8.230 nan 0.000 0.413 647 V N 1.737 121.605 119.914 -0.077 0.000 2.495 647 V HA 0.753 4.873 4.120 0.000 0.000 0.298 647 V C -0.584 175.335 176.094 -0.293 0.000 1.031 647 V CA -0.408 61.766 62.300 -0.211 0.000 0.871 647 V CB 1.635 33.366 31.823 -0.152 0.000 0.988 647 V HN 0.855 nan 8.190 nan 0.000 0.432 648 E N 3.709 123.611 120.200 -0.497 0.000 2.312 648 E HA 0.737 5.087 4.350 0.000 0.000 0.267 648 E C -1.834 174.374 176.600 -0.654 0.000 0.894 648 E CA -0.478 55.705 56.400 -0.362 0.000 0.773 648 E CB 2.908 32.518 29.700 -0.150 0.000 1.241 648 E HN 0.711 nan 8.360 nan 0.000 0.432 649 F N 0.504 120.454 119.950 -0.000 0.000 2.599 649 F HA 0.416 4.943 4.527 -0.000 0.000 0.311 649 F C -0.545 175.255 175.800 -0.000 0.000 1.076 649 F CA -0.899 57.101 58.000 -0.000 0.000 0.937 649 F CB 2.017 41.017 39.000 -0.000 0.000 1.282 649 F HN 0.224 nan 8.300 nan 0.000 0.460 650 D N 1.576 122.088 120.400 0.187 0.000 2.591 650 D HA 0.349 4.990 4.640 0.000 0.000 0.222 650 D C -1.380 174.968 176.300 0.080 0.000 1.360 650 D CA -0.274 53.788 54.000 0.103 0.000 0.967 650 D CB 1.355 42.190 40.800 0.058 0.000 1.456 650 D HN 0.756 nan 8.370 nan 0.000 0.588 651 E N 1.242 121.480 120.200 0.063 0.000 2.458 651 E HA 0.640 4.990 4.350 0.000 0.000 0.278 651 E C -0.813 175.804 176.600 0.028 0.000 1.004 651 E CA -0.980 55.446 56.400 0.044 0.000 0.823 651 E CB 1.671 31.397 29.700 0.044 0.000 1.396 651 E HN 0.135 nan 8.360 nan 0.000 0.463 652 E N 0.168 120.380 120.200 0.020 0.000 2.250 652 E HA 0.565 4.915 4.350 0.000 0.000 0.269 652 E C -0.915 175.690 176.600 0.009 0.000 1.018 652 E CA -0.781 55.627 56.400 0.014 0.000 0.873 652 E CB 1.763 31.470 29.700 0.012 0.000 1.134 652 E HN 0.562 nan 8.360 nan 0.000 0.403 653 S N 0.158 115.861 115.700 0.006 0.000 2.618 653 S HA 0.734 5.205 4.470 0.000 0.000 0.277 653 S C -0.606 173.995 174.600 0.001 0.000 1.138 653 S CA -0.754 57.447 58.200 0.002 0.000 0.844 653 S CB 1.923 65.122 63.200 -0.001 0.000 1.127 653 S HN 0.584 nan 8.310 nan 0.000 0.474 654 T N -2.914 111.640 114.554 -0.000 0.000 2.843 654 T HA 0.982 5.332 4.350 0.000 0.000 0.302 654 T C -0.511 174.188 174.700 -0.002 0.000 1.232 654 T CA 0.131 62.230 62.100 -0.000 0.000 1.009 654 T CB 0.761 69.629 68.868 0.000 0.000 1.254 654 T HN 2.151 nan 8.240 nan 0.000 0.504 655 K N 0.000 120.399 120.400 -0.002 0.000 0.000 655 K HA 0.000 4.320 4.320 0.000 0.000 0.000 655 K CA 0.000 56.286 56.287 -0.002 0.000 0.000 655 K CB 0.000 32.498 32.500 -0.003 0.000 0.000 655 K HN 0.000 nan 8.250 nan 0.000 0.000