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 2rol_1_B DATA FIRST_RESID 538 DATA SEQUENCE PPVPNPDYEP IR 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 538 P HA 0.000 4.419 4.420 -0.002 0.000 0.216 538 P C 0.000 177.299 177.300 -0.001 0.000 1.155 538 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 538 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 539 P HA 0.063 4.482 4.420 -0.001 0.000 0.275 539 P C -0.288 177.010 177.300 -0.004 0.000 1.270 539 P CA -0.389 62.710 63.100 -0.002 0.000 0.791 539 P CB 0.803 32.502 31.700 -0.002 0.000 1.089 540 V N -2.792 117.119 119.914 -0.005 0.000 5.999 540 V HA -0.278 3.837 4.120 -0.008 0.000 0.275 540 V C -1.584 174.504 176.094 -0.009 0.000 0.606 540 V CA -0.032 62.264 62.300 -0.008 0.000 0.836 540 V CB -1.186 30.631 31.823 -0.010 0.000 0.869 540 V HN 0.088 8.276 8.190 -0.004 0.000 0.497 541 P HA 0.056 4.473 4.420 -0.005 0.000 0.288 541 P C -0.816 176.476 177.300 -0.014 0.000 1.291 541 P CA -0.738 62.358 63.100 -0.006 0.000 0.766 541 P CB 0.719 32.419 31.700 0.000 0.000 1.242 542 N N 0.149 118.841 118.700 -0.013 0.000 2.294 542 N HA -0.098 4.623 4.740 -0.032 0.000 0.248 542 N C -1.151 174.327 175.510 -0.053 0.000 1.242 542 N CA -0.270 52.764 53.050 -0.027 0.000 0.848 542 N CB -0.023 38.458 38.487 -0.010 0.000 1.084 542 N HN 0.069 8.447 8.380 -0.003 0.000 0.457 543 P HA 0.051 4.415 4.420 -0.093 0.000 0.271 543 P C -1.398 175.776 177.300 -0.209 0.000 1.216 543 P CA 0.108 63.127 63.100 -0.135 0.000 0.771 543 P CB 0.366 31.974 31.700 -0.153 0.000 0.864 544 D N 0.737 121.050 120.400 -0.144 0.000 2.304 544 D HA 0.046 4.655 4.640 -0.052 0.000 0.247 544 D C -0.314 175.881 176.300 -0.175 0.000 1.089 544 D CA 0.109 54.049 54.000 -0.100 0.000 0.910 544 D CB 0.766 41.559 40.800 -0.010 0.000 1.199 544 D HN -0.078 8.234 8.370 -0.097 0.000 0.426 545 Y N 0.756 121.056 120.300 -0.000 0.000 2.299 545 Y HA -0.091 4.459 4.550 -0.000 0.000 0.335 545 Y C -0.306 175.594 175.900 -0.000 0.000 1.287 545 Y CA -0.003 58.097 58.100 -0.000 0.000 1.424 545 Y CB 0.750 39.210 38.460 -0.000 0.000 1.326 545 Y HN -0.350 8.093 8.280 0.271 0.000 0.567 546 E N 0.427 120.724 120.200 0.162 0.000 2.273 546 E HA -0.148 4.247 4.350 0.075 0.000 0.177 546 E C -1.916 174.712 176.600 0.047 0.000 1.511 546 E CA -0.689 55.764 56.400 0.088 0.000 0.675 546 E CB -0.872 28.877 29.700 0.082 0.000 1.094 546 E HN 0.086 8.569 8.360 0.204 0.000 0.348 547 P HA 0.119 4.544 4.420 0.008 0.000 0.274 547 P C -0.712 176.595 177.300 0.011 0.000 1.260 547 P CA -0.258 62.847 63.100 0.009 0.000 0.793 547 P CB 0.840 32.537 31.700 -0.006 0.000 1.048 548 I N -1.218 119.355 120.570 0.006 0.000 3.850 548 I HA 0.036 4.211 4.170 0.008 0.000 0.333 548 I C -0.388 175.730 176.117 0.003 0.000 1.511 548 I CA -0.087 61.217 61.300 0.006 0.000 1.199 548 I CB -0.628 37.374 38.000 0.005 0.000 1.217 548 I HN 0.270 8.481 8.210 0.002 0.000 0.423 549 R N 0.000 120.501 120.500 0.002 0.000 2.786 549 R HA 0.000 4.340 4.340 0.001 0.000 0.208 549 R CA 0.000 56.100 56.100 0.000 0.000 0.921 549 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 549 R HN 0.000 8.178 8.270 0.004 0.095 0.535