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 2bp3_1_T DATA FIRST_RESID 557 DATA SEQUENCE RGSLPTFRSS LFLWVRPN 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 557 R HA 0.000 nan 4.340 nan 0.000 0.208 557 R C 0.000 176.295 176.300 -0.009 0.000 0.893 557 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 557 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 558 G N 1.522 110.313 108.800 -0.015 0.000 2.284 558 G HA2 -0.306 3.662 3.960 0.013 0.000 0.201 558 G HA3 -0.306 3.662 3.960 0.013 0.000 0.201 558 G C 0.633 175.521 174.900 -0.020 0.000 0.998 558 G CA 0.378 45.465 45.100 -0.023 0.000 0.651 558 G HN 0.663 nan 8.290 nan 0.000 0.489 559 S N -0.366 115.327 115.700 -0.011 0.000 2.387 559 S HA 0.427 4.904 4.470 0.013 0.000 0.226 559 S C 0.803 175.399 174.600 -0.006 0.000 1.026 559 S CA 0.860 59.057 58.200 -0.006 0.000 0.972 559 S CB 0.281 63.481 63.200 -0.000 0.000 0.814 559 S HN 0.361 nan 8.310 nan 0.000 0.477 560 L N 1.682 122.903 121.223 -0.003 0.000 2.322 560 L HA 0.601 4.949 4.340 0.013 0.000 0.269 560 L C -2.527 174.328 176.870 -0.026 0.000 1.012 560 L CA -2.396 52.446 54.840 0.005 0.000 0.815 560 L CB -0.080 41.998 42.059 0.031 0.000 1.295 560 L HN -0.105 nan 8.230 nan 0.000 0.438 561 P HA 0.193 nan 4.420 nan 0.000 0.266 561 P C -1.033 176.136 177.300 -0.218 0.000 1.195 561 P CA -0.016 62.972 63.100 -0.188 0.000 0.768 561 P CB 0.319 31.894 31.700 -0.210 0.000 0.838 562 T N 2.746 117.085 114.554 -0.359 0.000 2.856 562 T HA 0.629 4.987 4.350 0.013 0.000 0.283 562 T C -0.401 174.038 174.700 -0.435 0.000 1.008 562 T CA -0.143 61.827 62.100 -0.215 0.000 0.997 562 T CB 0.495 69.304 68.868 -0.098 0.000 0.992 562 T HN 0.100 nan 8.240 nan 0.000 0.454 563 F N 0.823 120.777 119.950 0.007 0.000 2.618 563 F HA 0.759 5.294 4.527 0.013 0.000 0.332 563 F C 0.409 176.215 175.800 0.010 0.000 1.061 563 F CA -1.383 56.622 58.000 0.008 0.000 0.974 563 F CB 1.864 40.869 39.000 0.008 0.000 1.310 563 F HN 0.259 nan 8.300 nan 0.000 0.491 564 R N 0.366 120.988 120.500 0.203 0.000 2.575 564 R HA 0.633 4.981 4.340 0.013 0.000 0.293 564 R C -1.673 174.693 176.300 0.111 0.000 0.983 564 R CA -0.364 55.808 56.100 0.120 0.000 0.887 564 R CB 1.803 32.148 30.300 0.076 0.000 1.184 564 R HN 0.732 nan 8.270 nan 0.000 0.445 565 S N 1.343 117.092 115.700 0.083 0.000 2.509 565 S HA 0.620 5.098 4.470 0.013 0.000 0.297 565 S C -1.034 173.602 174.600 0.060 0.000 1.118 565 S CA -0.652 57.585 58.200 0.062 0.000 1.074 565 S CB 1.932 65.159 63.200 0.045 0.000 1.038 565 S HN 0.590 nan 8.310 nan 0.000 0.498 566 S N 1.589 117.326 115.700 0.062 0.000 2.569 566 S HA 0.765 5.243 4.470 0.013 0.000 0.280 566 S C -1.643 173.007 174.600 0.082 0.000 1.111 566 S CA -0.612 57.632 58.200 0.074 0.000 0.887 566 S CB 1.607 64.856 63.200 0.081 0.000 1.095 566 S HN 0.493 nan 8.310 nan 0.000 0.476 567 L N 2.268 123.551 121.223 0.100 0.000 2.455 567 L HA 0.699 5.047 4.340 0.013 0.000 0.264 567 L C -1.964 175.013 176.870 0.178 0.000 0.968 567 L CA -0.525 54.384 54.840 0.114 0.000 0.827 567 L CB 1.571 43.669 42.059 0.064 0.000 1.317 567 L HN 0.725 nan 8.230 nan 0.000 0.407 568 F N 5.114 125.090 119.950 0.044 0.000 2.507 568 F HA 0.780 5.311 4.527 0.008 0.000 0.325 568 F C -1.492 174.355 175.800 0.077 0.000 1.116 568 F CA -0.516 57.520 58.000 0.061 0.000 0.930 568 F CB 1.365 40.410 39.000 0.074 0.000 1.146 568 F HN 0.337 nan 8.300 nan 0.000 0.447 569 L N 5.575 126.583 121.223 -0.358 0.000 2.386 569 L HA 0.323 4.671 4.340 0.013 0.000 0.271 569 L C -1.101 175.612 176.870 -0.263 0.000 0.993 569 L CA -0.704 54.039 54.840 -0.161 0.000 0.819 569 L CB 1.971 43.954 42.059 -0.127 0.000 1.294 569 L HN 0.652 nan 8.230 nan 0.000 0.414 570 W N 4.107 125.336 121.300 -0.119 0.000 2.322 570 W HA 0.491 5.154 4.660 0.004 0.000 0.307 570 W C -1.327 175.147 176.519 -0.076 0.000 1.220 570 W CA -0.420 56.882 57.345 -0.072 0.000 1.210 570 W CB 1.460 30.956 29.460 0.060 0.000 1.223 570 W HN 0.149 nan 8.180 nan 0.000 0.511 571 V N 7.765 127.290 119.914 -0.648 0.000 2.398 571 V HA 0.476 4.604 4.120 0.013 0.000 0.286 571 V C -0.085 175.751 176.094 -0.430 0.000 1.026 571 V CA -0.633 61.418 62.300 -0.415 0.000 0.868 571 V CB 1.522 33.146 31.823 -0.331 0.000 0.982 571 V HN 0.536 nan 8.190 nan 0.000 0.443 572 R N 4.902 125.314 120.500 -0.146 0.000 2.584 572 R HA 0.496 4.844 4.340 0.013 0.000 0.276 572 R C -1.500 174.796 176.300 -0.006 0.000 1.046 572 R CA -1.006 55.081 56.100 -0.022 0.000 0.906 572 R CB 2.208 32.606 30.300 0.163 0.000 1.215 572 R HN 0.613 nan 8.270 nan 0.000 0.449 573 P HA 0.022 nan 4.420 nan 0.000 0.215 573 P C -0.165 177.145 177.300 0.018 0.000 1.153 573 P CA 1.345 64.445 63.100 0.000 0.000 0.853 573 P CB 0.091 31.792 31.700 0.001 0.000 0.788 574 N N 0.000 118.721 118.700 0.036 0.000 0.000 574 N HA 0.000 4.748 4.740 0.013 0.000 0.000 574 N CA 0.000 nan 53.050 nan 0.000 0.000 574 N CB 0.000 nan 38.487 nan 0.000 0.000 574 N HN 0.000 nan 8.380 nan 0.000 0.000