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_E DATA FIRST_RESID 639 DATA SEQUENCE QVTTESNLVE FDEEST 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 55.803 55.803 0.001 0.000 1.022 639 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 640 V N 2.869 122.784 119.914 0.001 0.000 2.405 640 V HA 0.321 4.441 4.120 -0.000 0.000 0.264 640 V C -0.050 176.045 176.094 0.001 0.000 1.048 640 V CA 0.717 63.018 62.300 0.001 0.000 0.966 640 V CB 1.184 33.008 31.823 0.001 0.000 1.015 640 V HN 0.310 nan 8.190 nan 0.000 0.477 641 T N 4.494 119.049 114.554 0.001 0.000 2.795 641 T HA 0.425 4.774 4.350 -0.000 0.000 0.282 641 T C -0.069 174.632 174.700 0.002 0.000 0.980 641 T CA -0.210 61.891 62.100 0.002 0.000 1.012 641 T CB 0.756 69.625 68.868 0.002 0.000 0.936 641 T HN 0.720 nan 8.240 nan 0.000 0.457 642 T N 5.643 120.198 114.554 0.002 0.000 2.797 642 T HA 0.502 4.852 4.350 -0.000 0.000 0.279 642 T C -0.673 174.028 174.700 0.002 0.000 0.991 642 T CA -0.690 61.411 62.100 0.002 0.000 0.979 642 T CB 1.133 70.002 68.868 0.002 0.000 0.943 642 T HN 0.566 nan 8.240 nan 0.000 0.444 643 E N 1.603 121.804 120.200 0.003 0.000 2.293 643 E HA 0.595 4.945 4.350 -0.000 0.000 0.270 643 E C -0.997 175.605 176.600 0.004 0.000 0.879 643 E CA -0.634 55.768 56.400 0.004 0.000 0.756 643 E CB 2.321 32.023 29.700 0.004 0.000 1.208 643 E HN 0.741 nan 8.360 nan 0.000 0.428 644 S N 2.078 117.781 115.700 0.005 0.000 2.569 644 S HA 0.571 5.041 4.470 -0.000 0.000 0.280 644 S C -0.790 173.815 174.600 0.008 0.000 1.111 644 S CA -0.988 57.215 58.200 0.006 0.000 0.887 644 S CB 1.934 65.136 63.200 0.004 0.000 1.095 644 S HN 0.417 nan 8.310 nan 0.000 0.476 645 N N 1.222 119.927 118.700 0.010 0.000 2.640 645 N HA 0.308 5.048 4.740 -0.000 0.000 0.262 645 N C -2.028 173.492 175.510 0.017 0.000 1.174 645 N CA -0.409 52.650 53.050 0.014 0.000 0.791 645 N CB 1.018 39.514 38.487 0.015 0.000 1.279 645 N HN 0.684 nan 8.380 nan 0.000 0.535 646 L N 3.740 124.974 121.223 0.018 0.000 2.272 646 L HA 0.611 4.951 4.340 -0.000 0.000 0.289 646 L C -1.156 175.733 176.870 0.032 0.000 1.032 646 L CA -0.628 54.222 54.840 0.017 0.000 0.810 646 L CB 1.396 43.461 42.059 0.010 0.000 1.205 646 L HN 0.189 nan 8.230 nan 0.000 0.422 647 V N 5.294 125.233 119.914 0.042 0.000 2.459 647 V HA 0.574 4.693 4.120 -0.000 0.000 0.295 647 V C -0.600 175.530 176.094 0.060 0.000 1.029 647 V CA -0.550 61.801 62.300 0.086 0.000 0.874 647 V CB 1.829 33.733 31.823 0.135 0.000 0.985 647 V HN 0.827 nan 8.190 nan 0.000 0.438 648 E N 5.287 125.540 120.200 0.088 0.000 2.278 648 E HA 0.641 4.991 4.350 -0.000 0.000 0.272 648 E C -1.537 175.130 176.600 0.112 0.000 0.890 648 E CA -0.515 55.879 56.400 -0.009 0.000 0.770 648 E CB 2.478 32.167 29.700 -0.019 0.000 1.212 648 E HN 0.566 nan 8.360 nan 0.000 0.415 649 F N -0.455 119.495 119.950 -0.000 0.000 2.619 649 F HA 0.617 5.144 4.527 -0.000 0.000 0.308 649 F C -1.359 174.441 175.800 -0.000 0.000 1.097 649 F CA -1.143 56.856 58.000 -0.000 0.000 0.953 649 F CB 1.719 40.719 39.000 -0.000 0.000 1.287 649 F HN 0.179 nan 8.300 nan 0.000 0.446 650 D N 2.133 122.625 120.400 0.154 0.000 2.549 650 D HA 0.316 4.956 4.640 -0.000 0.000 0.251 650 D C -1.065 175.309 176.300 0.123 0.000 1.153 650 D CA -0.140 53.901 54.000 0.068 0.000 0.861 650 D CB 1.772 42.584 40.800 0.021 0.000 1.207 650 D HN 0.915 nan 8.370 nan 0.000 0.543 651 E N 1.874 122.148 120.200 0.123 0.000 2.370 651 E HA 0.662 5.012 4.350 -0.000 0.000 0.259 651 E C -0.738 175.897 176.600 0.059 0.000 0.947 651 E CA -0.979 55.483 56.400 0.103 0.000 0.809 651 E CB 1.649 31.431 29.700 0.136 0.000 1.300 651 E HN 0.271 nan 8.360 nan 0.000 0.419 652 E N 0.303 120.532 120.200 0.047 0.000 2.212 652 E HA 0.371 4.720 4.350 -0.000 0.000 0.268 652 E C -1.032 175.587 176.600 0.032 0.000 0.902 652 E CA -0.711 55.709 56.400 0.032 0.000 0.779 652 E CB 2.087 31.801 29.700 0.023 0.000 1.172 652 E HN 0.568 nan 8.360 nan 0.000 0.409 653 S N 1.561 117.276 115.700 0.026 0.000 2.782 653 S HA 0.835 5.305 4.470 -0.000 0.000 0.307 653 S C 0.113 174.725 174.600 0.020 0.000 1.123 653 S CA -0.172 58.045 58.200 0.027 0.000 0.977 653 S CB 1.933 65.149 63.200 0.027 0.000 1.189 653 S HN 0.621 nan 8.310 nan 0.000 0.549 654 T N 0.000 114.566 114.554 0.019 0.000 3.816 654 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 654 T CA 0.000 62.109 62.100 0.015 0.000 1.349 654 T CB 0.000 68.875 68.868 0.011 0.000 0.612 654 T HN 0.000 nan 8.240 nan 0.000 0.658