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_L 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 55.803 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 2.293 122.207 119.914 0.001 0.000 2.461 640 V HA 0.545 4.664 4.120 -0.002 0.000 0.275 640 V C -0.108 175.987 176.094 0.001 0.000 1.047 640 V CA 0.532 62.833 62.300 0.001 0.000 0.955 640 V CB 1.098 32.921 31.823 0.001 0.000 0.988 640 V HN 0.435 nan 8.190 nan 0.000 0.471 641 T N 3.552 118.107 114.554 0.001 0.000 2.848 641 T HA 0.438 4.787 4.350 -0.002 0.000 0.285 641 T C -0.262 174.439 174.700 0.002 0.000 0.995 641 T CA -0.287 61.814 62.100 0.002 0.000 0.970 641 T CB 1.205 70.074 68.868 0.002 0.000 0.976 641 T HN 0.716 nan 8.240 nan 0.000 0.441 642 T N 4.575 119.130 114.554 0.002 0.000 2.799 642 T HA 0.468 4.817 4.350 -0.002 0.000 0.286 642 T C -0.501 174.200 174.700 0.002 0.000 0.973 642 T CA -0.506 61.596 62.100 0.002 0.000 1.035 642 T CB 0.994 69.863 68.868 0.001 0.000 0.932 642 T HN 0.680 nan 8.240 nan 0.000 0.469 643 E N 1.895 122.097 120.200 0.003 0.000 2.246 643 E HA 0.478 4.826 4.350 -0.002 0.000 0.266 643 E C -1.277 175.325 176.600 0.004 0.000 0.880 643 E CA -0.625 55.777 56.400 0.004 0.000 0.762 643 E CB 1.100 30.802 29.700 0.004 0.000 1.180 643 E HN 0.477 nan 8.360 nan 0.000 0.416 644 S N 3.563 119.266 115.700 0.004 0.000 2.449 644 S HA 0.500 4.968 4.470 -0.002 0.000 0.310 644 S C -0.908 173.696 174.600 0.007 0.000 1.096 644 S CA -0.890 57.312 58.200 0.005 0.000 1.095 644 S CB 0.920 64.122 63.200 0.004 0.000 1.007 644 S HN 0.452 nan 8.310 nan 0.000 0.474 645 N N 2.116 120.821 118.700 0.009 0.000 2.399 645 N HA 0.622 5.361 4.740 -0.002 0.000 0.280 645 N C -1.441 174.077 175.510 0.014 0.000 1.008 645 N CA -0.516 52.541 53.050 0.012 0.000 0.894 645 N CB 1.594 40.089 38.487 0.014 0.000 1.273 645 N HN 0.467 nan 8.380 nan 0.000 0.486 646 L N 2.052 123.285 121.223 0.017 0.000 2.381 646 L HA 0.760 5.099 4.340 -0.002 0.000 0.268 646 L C -1.336 175.554 176.870 0.034 0.000 0.997 646 L CA -0.896 53.955 54.840 0.019 0.000 0.818 646 L CB 2.037 44.102 42.059 0.011 0.000 1.310 646 L HN 0.249 nan 8.230 nan 0.000 0.416 647 V N 4.436 124.377 119.914 0.045 0.000 2.656 647 V HA 0.672 4.791 4.120 -0.002 0.000 0.307 647 V C -1.055 175.076 176.094 0.062 0.000 1.051 647 V CA -0.115 62.237 62.300 0.087 0.000 0.893 647 V CB 2.043 33.949 31.823 0.139 0.000 0.999 647 V HN 0.943 nan 8.190 nan 0.000 0.426 648 E N 5.861 126.111 120.200 0.083 0.000 2.340 648 E HA 0.705 5.053 4.350 -0.002 0.000 0.273 648 E C -1.808 174.870 176.600 0.130 0.000 0.891 648 E CA -0.514 55.881 56.400 -0.009 0.000 0.757 648 E CB 2.853 32.538 29.700 -0.025 0.000 1.231 648 E HN 0.648 nan 8.360 nan 0.000 0.439 649 F N -0.381 119.569 119.950 -0.000 0.000 2.690 649 F HA 0.441 4.968 4.527 -0.000 0.000 0.311 649 F C -1.754 174.046 175.800 -0.000 0.000 1.111 649 F CA -1.137 56.863 58.000 -0.000 0.000 1.003 649 F CB 1.035 40.035 39.000 -0.000 0.000 1.283 649 F HN 0.354 nan 8.300 nan 0.000 0.442 650 D N 0.266 120.787 120.400 0.201 0.000 2.477 650 D HA 0.739 5.377 4.640 -0.002 0.000 0.234 650 D C -1.656 174.742 176.300 0.163 0.000 1.048 650 D CA -0.478 53.590 54.000 0.113 0.000 0.959 650 D CB 2.567 43.386 40.800 0.032 0.000 1.408 650 D HN 0.772 nan 8.370 nan 0.000 0.496 651 E N -0.132 120.137 120.200 0.116 0.000 2.366 651 E HA 0.400 4.749 4.350 -0.002 0.000 0.278 651 E C -1.079 175.554 176.600 0.055 0.000 0.923 651 E CA -1.039 55.417 56.400 0.094 0.000 0.761 651 E CB 1.965 31.735 29.700 0.116 0.000 1.231 651 E HN 0.500 nan 8.360 nan 0.000 0.443 652 E N 0.715 120.939 120.200 0.040 0.000 2.283 652 E HA 0.592 4.940 4.350 -0.002 0.000 0.267 652 E C -0.742 175.873 176.600 0.026 0.000 1.045 652 E CA -0.802 55.615 56.400 0.028 0.000 0.884 652 E CB 1.612 31.324 29.700 0.021 0.000 1.106 652 E HN 0.183 nan 8.360 nan 0.000 0.408 653 S N 0.089 115.801 115.700 0.020 0.000 2.541 653 S HA 0.551 5.020 4.470 -0.002 0.000 0.280 653 S C -1.096 173.512 174.600 0.013 0.000 1.112 653 S CA -0.641 57.570 58.200 0.018 0.000 0.925 653 S CB 1.537 64.749 63.200 0.019 0.000 1.067 653 S HN 0.594 nan 8.310 nan 0.000 0.479 654 T N -0.339 114.222 114.554 0.012 0.000 2.896 654 T HA 0.845 5.194 4.350 -0.002 0.000 0.297 654 T C 0.092 174.796 174.700 0.008 0.000 1.108 654 T CA -0.536 61.569 62.100 0.009 0.000 1.004 654 T CB 1.029 69.902 68.868 0.007 0.000 1.159 654 T HN 0.751 nan 8.240 nan 0.000 0.499 655 K N 0.000 120.404 120.400 0.007 0.000 0.000 655 K HA 0.000 4.319 4.320 -0.002 0.000 0.000 655 K CA 0.000 56.291 56.287 0.006 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