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 2rkz_1_N DATA FIRST_RESID 529 DATA SEQUENCE ETLTGQYDKN LVTTVEEEY 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 529 E HA 0.000 nan 4.350 nan 0.000 0.291 529 E C 0.000 176.597 176.600 -0.004 0.000 1.382 529 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 529 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 530 T N 2.947 117.498 114.554 -0.005 0.000 2.799 530 T HA 0.338 4.688 4.350 -0.000 0.000 0.296 530 T C 0.256 174.952 174.700 -0.007 0.000 0.947 530 T CA -0.195 61.901 62.100 -0.007 0.000 1.141 530 T CB 0.275 69.138 68.868 -0.008 0.000 0.891 530 T HN 0.155 nan 8.240 nan 0.000 0.533 531 L N 3.082 124.300 121.223 -0.008 0.000 2.436 531 L HA 0.585 4.925 4.340 -0.000 0.000 0.265 531 L C 0.892 177.754 176.870 -0.012 0.000 1.168 531 L CA -0.396 54.439 54.840 -0.008 0.000 0.815 531 L CB 0.800 42.855 42.059 -0.007 0.000 1.109 531 L HN 0.537 nan 8.230 nan 0.000 0.462 532 T N 0.739 115.286 114.554 -0.013 0.000 2.889 532 T HA 0.736 5.086 4.350 -0.000 0.000 0.315 532 T C -0.697 173.992 174.700 -0.019 0.000 1.291 532 T CA -0.217 61.871 62.100 -0.019 0.000 1.028 532 T CB 1.838 70.694 68.868 -0.020 0.000 1.235 532 T HN 0.872 nan 8.240 nan 0.000 0.491 533 G N 1.745 110.527 108.800 -0.029 0.000 2.684 533 G HA2 0.758 4.718 3.960 -0.000 0.000 0.290 533 G HA3 0.758 4.718 3.960 -0.000 0.000 0.290 533 G C -1.810 173.057 174.900 -0.055 0.000 1.425 533 G CA -0.743 44.342 45.100 -0.027 0.000 0.822 533 G HN 0.931 nan 8.290 nan 0.000 0.482 534 Q N -1.117 118.655 119.800 -0.046 0.000 2.804 534 Q HA 0.353 4.693 4.340 -0.000 0.000 0.302 534 Q C -1.558 174.452 176.000 0.016 0.000 0.885 534 Q CA -1.098 54.644 55.803 -0.102 0.000 0.759 534 Q CB 0.889 29.576 28.738 -0.085 0.000 1.465 534 Q HN 0.431 nan 8.270 nan 0.000 0.432 535 Y N 1.391 121.692 120.300 0.001 0.000 2.683 535 Y HA 0.006 4.556 4.550 -0.000 0.000 0.340 535 Y C 0.979 176.880 175.900 0.001 0.000 1.245 535 Y CA 0.088 58.189 58.100 0.001 0.000 1.485 535 Y CB 0.117 38.578 38.460 0.002 0.000 1.328 535 Y HN 0.600 nan 8.280 nan 0.000 0.603 536 D N 2.608 123.109 120.400 0.167 0.000 2.571 536 D HA -0.108 4.532 4.640 -0.000 0.000 0.231 536 D C 0.744 177.094 176.300 0.083 0.000 1.133 536 D CA 0.071 54.122 54.000 0.086 0.000 0.862 536 D CB 0.855 41.682 40.800 0.044 0.000 1.179 536 D HN 0.464 nan 8.370 nan 0.000 0.474 537 K N 3.325 123.760 120.400 0.058 0.000 2.218 537 K HA -0.179 4.141 4.320 -0.000 0.000 0.205 537 K C 1.020 177.642 176.600 0.037 0.000 1.046 537 K CA 1.122 57.438 56.287 0.049 0.000 0.933 537 K CB -0.318 32.201 32.500 0.032 0.000 0.728 537 K HN 0.512 nan 8.250 nan 0.000 0.454 538 N N 0.474 119.189 118.700 0.025 0.000 2.280 538 N HA 0.021 4.761 4.740 -0.000 0.000 0.192 538 N C -0.324 175.185 175.510 -0.002 0.000 1.109 538 N CA -0.312 52.744 53.050 0.011 0.000 0.855 538 N CB 0.237 38.728 38.487 0.006 0.000 0.974 538 N HN -0.040 nan 8.380 nan 0.000 0.482 539 L N 1.977 123.196 121.223 -0.006 0.000 2.433 539 L HA 0.160 4.500 4.340 -0.000 0.000 0.275 539 L C -0.352 176.488 176.870 -0.050 0.000 1.128 539 L CA 0.016 54.823 54.840 -0.055 0.000 0.875 539 L CB 0.521 42.509 42.059 -0.119 0.000 1.171 539 L HN -0.176 nan 8.230 nan 0.000 0.463 540 V N 5.525 125.407 119.914 -0.053 0.000 2.488 540 V HA 0.139 4.259 4.120 -0.000 0.000 0.277 540 V C 1.404 177.461 176.094 -0.061 0.000 1.046 540 V CA 0.557 62.835 62.300 -0.037 0.000 0.986 540 V CB 1.022 32.831 31.823 -0.024 0.000 0.989 540 V HN 1.017 nan 8.190 nan 0.000 0.475 541 T N 0.419 114.955 114.554 -0.031 0.000 3.057 541 T HA 0.084 4.434 4.350 -0.000 0.000 0.254 541 T C 0.624 175.315 174.700 -0.014 0.000 1.094 541 T CA 0.192 62.273 62.100 -0.032 0.000 1.088 541 T CB 0.130 69.035 68.868 0.062 0.000 0.934 541 T HN 0.569 nan 8.240 nan 0.000 0.497 542 T N 2.248 116.797 114.554 -0.008 0.000 3.011 542 T HA 0.623 4.973 4.350 -0.000 0.000 0.303 542 T C -0.975 173.722 174.700 -0.006 0.000 0.997 542 T CA -0.703 61.396 62.100 -0.002 0.000 1.007 542 T CB 1.918 70.791 68.868 0.008 0.000 1.017 542 T HN 0.442 nan 8.240 nan 0.000 0.443 543 V N 0.670 120.580 119.914 -0.007 0.000 2.925 543 V HA 0.817 4.937 4.120 -0.000 0.000 0.311 543 V C -1.000 175.091 176.094 -0.004 0.000 1.104 543 V CA -1.091 61.205 62.300 -0.007 0.000 0.954 543 V CB 2.314 34.132 31.823 -0.009 0.000 1.022 543 V HN 0.823 nan 8.190 nan 0.000 0.427 544 E N 1.648 121.844 120.200 -0.006 0.000 2.244 544 E HA 0.718 5.067 4.350 -0.000 0.000 0.266 544 E C -1.285 175.311 176.600 -0.006 0.000 0.914 544 E CA -0.754 55.640 56.400 -0.011 0.000 0.794 544 E CB 2.807 32.493 29.700 -0.022 0.000 1.210 544 E HN 0.854 nan 8.360 nan 0.000 0.414 545 E N 1.005 121.201 120.200 -0.006 0.000 2.293 545 E HA 0.332 4.682 4.350 -0.000 0.000 0.270 545 E C -0.848 175.705 176.600 -0.079 0.000 0.879 545 E CA -0.405 56.004 56.400 0.014 0.000 0.756 545 E CB 2.437 32.192 29.700 0.091 0.000 1.208 545 E HN 0.365 nan 8.360 nan 0.000 0.428 546 E N 0.852 120.982 120.200 -0.117 0.000 2.469 546 E HA 0.626 4.976 4.350 -0.000 0.000 0.237 546 E C -1.261 175.138 176.600 -0.335 0.000 0.840 546 E CA -0.915 55.227 56.400 -0.430 0.000 0.894 546 E CB 1.717 31.260 29.700 -0.262 0.000 1.681 546 E HN 0.498 nan 8.360 nan 0.000 0.401 547 Y N 0.000 120.299 120.300 -0.002 0.000 2.660 547 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 547 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 547 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 547 Y HN 0.000 nan 8.280 nan 0.000 0.758