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_C 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 0.000 176.001 176.000 0.001 0.000 1.003 639 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 639 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 640 V N 1.165 121.079 119.914 0.001 0.000 2.384 640 V HA 0.684 4.804 4.120 -0.000 0.000 0.287 640 V C -0.543 175.552 176.094 0.001 0.000 1.020 640 V CA -0.552 61.749 62.300 0.001 0.000 0.850 640 V CB 1.763 33.587 31.823 0.001 0.000 0.987 640 V HN 0.791 nan 8.190 nan 0.000 0.436 641 T N 3.445 118.000 114.554 0.002 0.000 2.795 641 T HA 0.431 4.781 4.350 -0.000 0.000 0.282 641 T C 0.138 174.839 174.700 0.002 0.000 0.980 641 T CA -0.230 61.871 62.100 0.002 0.000 1.012 641 T CB 1.160 70.029 68.868 0.002 0.000 0.936 641 T HN 0.700 nan 8.240 nan 0.000 0.457 642 T N 4.589 119.145 114.554 0.002 0.000 2.771 642 T HA 0.445 4.795 4.350 -0.000 0.000 0.281 642 T C -0.135 174.567 174.700 0.003 0.000 0.982 642 T CA -0.772 61.329 62.100 0.002 0.000 0.978 642 T CB 1.039 69.908 68.868 0.002 0.000 0.930 642 T HN 0.543 nan 8.240 nan 0.000 0.447 643 E N 1.379 121.581 120.200 0.004 0.000 2.336 643 E HA 0.731 5.081 4.350 -0.000 0.000 0.267 643 E C -0.737 175.866 176.600 0.005 0.000 0.906 643 E CA -1.017 55.385 56.400 0.004 0.000 0.781 643 E CB 2.070 31.773 29.700 0.005 0.000 1.261 643 E HN 0.672 nan 8.360 nan 0.000 0.436 644 S N 1.297 117.000 115.700 0.006 0.000 2.596 644 S HA 0.539 5.009 4.470 -0.000 0.000 0.270 644 S C -1.180 173.426 174.600 0.010 0.000 1.155 644 S CA -1.017 57.187 58.200 0.007 0.000 0.827 644 S CB 1.865 65.069 63.200 0.007 0.000 1.130 644 S HN 0.507 nan 8.310 nan 0.000 0.467 645 N N 0.525 119.232 118.700 0.012 0.000 2.478 645 N HA 0.471 5.211 4.740 -0.000 0.000 0.291 645 N C -2.327 173.195 175.510 0.020 0.000 1.090 645 N CA -0.363 52.697 53.050 0.016 0.000 0.911 645 N CB 1.838 40.335 38.487 0.016 0.000 1.546 645 N HN 0.755 nan 8.380 nan 0.000 0.500 646 L N 4.207 125.444 121.223 0.024 0.000 2.404 646 L HA 0.569 4.908 4.340 -0.000 0.000 0.272 646 L C -1.641 175.255 176.870 0.043 0.000 0.980 646 L CA -0.547 54.309 54.840 0.026 0.000 0.836 646 L CB 1.652 43.721 42.059 0.017 0.000 1.238 646 L HN 0.209 nan 8.230 nan 0.000 0.408 647 V N 4.658 124.608 119.914 0.060 0.000 2.435 647 V HA 0.602 4.721 4.120 -0.000 0.000 0.290 647 V C -0.437 175.717 176.094 0.101 0.000 1.030 647 V CA -0.430 61.937 62.300 0.113 0.000 0.881 647 V CB 1.723 33.641 31.823 0.159 0.000 0.983 647 V HN 0.813 nan 8.190 nan 0.000 0.445 648 E N 4.850 125.136 120.200 0.143 0.000 2.278 648 E HA 0.669 5.019 4.350 -0.000 0.000 0.272 648 E C -1.541 175.170 176.600 0.186 0.000 0.890 648 E CA -0.437 55.998 56.400 0.059 0.000 0.770 648 E CB 2.481 32.196 29.700 0.025 0.000 1.212 648 E HN 0.588 nan 8.360 nan 0.000 0.415 649 F N -0.717 119.233 119.950 -0.000 0.000 2.741 649 F HA 0.612 5.139 4.527 -0.000 0.000 0.311 649 F C -1.454 174.346 175.800 -0.000 0.000 1.149 649 F CA -1.115 56.885 58.000 -0.000 0.000 0.930 649 F CB 1.174 40.174 39.000 -0.000 0.000 1.312 649 F HN 0.098 nan 8.300 nan 0.000 0.450 650 D N 0.277 120.812 120.400 0.226 0.000 2.374 650 D HA 0.664 5.304 4.640 -0.000 0.000 0.239 650 D C -1.442 174.999 176.300 0.234 0.000 0.991 650 D CA -0.295 53.784 54.000 0.132 0.000 0.960 650 D CB 2.148 42.988 40.800 0.067 0.000 1.284 650 D HN 0.753 nan 8.370 nan 0.000 0.512 651 E N -0.214 120.076 120.200 0.150 0.000 2.380 651 E HA 0.247 4.597 4.350 -0.000 0.000 0.281 651 E C -1.309 175.336 176.600 0.076 0.000 0.999 651 E CA -0.549 55.936 56.400 0.142 0.000 0.800 651 E CB 1.763 31.594 29.700 0.218 0.000 1.228 651 E HN 0.272 nan 8.360 nan 0.000 0.436 652 E N 0.511 120.745 120.200 0.057 0.000 2.227 652 E HA 0.590 4.940 4.350 -0.000 0.000 0.268 652 E C -1.090 175.531 176.600 0.036 0.000 0.990 652 E CA -0.663 55.759 56.400 0.038 0.000 0.856 652 E CB 1.797 31.514 29.700 0.028 0.000 1.159 652 E HN 0.424 nan 8.360 nan 0.000 0.401 653 S N 0.265 115.981 115.700 0.026 0.000 2.556 653 S HA 0.606 5.076 4.470 -0.000 0.000 0.271 653 S C -0.702 173.908 174.600 0.016 0.000 1.135 653 S CA -0.878 57.336 58.200 0.023 0.000 0.858 653 S CB 1.995 65.210 63.200 0.026 0.000 1.114 653 S HN 0.333 nan 8.310 nan 0.000 0.468 654 T N 1.500 116.062 114.554 0.014 0.000 2.916 654 T HA 0.829 5.178 4.350 -0.000 0.000 0.292 654 T C 0.545 175.251 174.700 0.009 0.000 1.055 654 T CA -0.462 61.645 62.100 0.010 0.000 1.009 654 T CB 1.450 70.323 68.868 0.009 0.000 1.118 654 T HN 1.083 nan 8.240 nan 0.000 0.497 655 K N 0.000 120.405 120.400 0.008 0.000 0.000 655 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 655 K CA 0.000 56.291 56.287 0.007 0.000 0.000 655 K CB 0.000 32.503 32.500 0.005 0.000 0.000 655 K HN 0.000 nan 8.250 nan 0.000 0.000