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 1y19_1_I DATA FIRST_RESID 641 DATA SEQUENCE SWVYSPLHYS A 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 641 S HA 0.000 nan 4.470 nan 0.000 0.327 641 S C 0.000 174.518 174.600 -0.136 0.000 1.055 641 S CA 0.000 58.090 58.200 -0.183 0.000 1.107 641 S CB 0.000 63.152 63.200 -0.079 0.000 0.593 642 W N 1.140 122.417 121.300 -0.038 0.000 2.470 642 W HA 0.376 5.036 4.660 0.000 0.000 0.341 642 W C -0.148 176.321 176.519 -0.082 0.000 1.199 642 W CA 0.083 57.354 57.345 -0.124 0.000 1.339 642 W CB 0.179 29.507 29.460 -0.219 0.000 1.178 642 W HN 0.361 nan 8.180 nan 0.000 0.578 643 V N 3.920 123.925 119.914 0.152 0.000 2.524 643 V HA 0.204 4.324 4.120 -0.001 0.000 0.297 643 V C -0.709 175.390 176.094 0.008 0.000 1.035 643 V CA -1.355 61.021 62.300 0.127 0.000 0.867 643 V CB 0.589 32.460 31.823 0.081 0.000 1.004 643 V HN 0.265 nan 8.190 nan 0.000 0.426 644 Y N 1.680 122.032 120.300 0.087 0.000 2.301 644 Y HA 0.433 4.982 4.550 -0.001 0.000 0.325 644 Y C 1.075 176.891 175.900 -0.141 0.000 1.203 644 Y CA -0.096 58.002 58.100 -0.003 0.000 1.255 644 Y CB 1.387 39.901 38.460 0.090 0.000 1.232 644 Y HN 0.599 nan 8.280 nan 0.000 0.501 645 S N 3.412 119.056 115.700 -0.092 0.000 2.465 645 S HA 0.230 4.700 4.470 -0.001 0.000 0.279 645 S C -1.792 172.571 174.600 -0.395 0.000 1.201 645 S CA -1.459 56.622 58.200 -0.198 0.000 1.053 645 S CB 0.667 63.741 63.200 -0.210 0.000 0.953 645 S HN 0.435 nan 8.310 nan 0.000 0.488 646 P HA -0.084 nan 4.420 nan 0.000 0.218 646 P C 1.131 178.261 177.300 -0.283 0.000 1.146 646 P CA 0.623 63.382 63.100 -0.568 0.000 0.813 646 P CB 0.099 31.670 31.700 -0.215 0.000 0.778 647 L N -1.742 119.413 121.223 -0.113 0.000 2.265 647 L HA -0.163 4.176 4.340 -0.001 0.000 0.215 647 L C 2.003 178.966 176.870 0.156 0.000 1.117 647 L CA 1.784 56.650 54.840 0.043 0.000 0.782 647 L CB -1.417 40.696 42.059 0.090 0.000 0.914 647 L HN 0.249 nan 8.230 nan 0.000 0.441 648 H N -2.986 116.038 119.070 -0.076 0.000 2.551 648 H HA 0.130 4.686 4.556 -0.001 0.000 0.271 648 H C 0.102 175.520 175.328 0.150 0.000 0.984 648 H CA -0.327 55.735 56.048 0.023 0.000 1.164 648 H CB 0.318 30.100 29.762 0.032 0.000 1.437 648 H HN 0.267 nan 8.280 nan 0.000 0.550 649 Y N 1.858 122.225 120.300 0.111 0.000 2.314 649 Y HA -0.030 4.520 4.550 -0.001 0.000 0.334 649 Y C 1.308 177.217 175.900 0.015 0.000 1.266 649 Y CA -0.926 57.201 58.100 0.046 0.000 1.391 649 Y CB 0.836 39.315 38.460 0.033 0.000 1.306 649 Y HN 0.120 nan 8.280 nan 0.000 0.558 650 S N 1.682 117.467 115.700 0.142 0.000 2.573 650 S HA 0.330 4.799 4.470 -0.001 0.000 0.277 650 S C 0.232 174.873 174.600 0.067 0.000 1.346 650 S CA -0.719 57.517 58.200 0.061 0.000 1.034 650 S CB 0.868 64.075 63.200 0.012 0.000 0.879 650 S HN 0.790 nan 8.310 nan 0.000 0.528 651 A N 0.000 122.843 122.820 0.038 0.000 0.000 651 A HA 0.000 4.320 4.320 -0.001 0.000 0.000 651 A CA 0.000 52.057 52.037 0.034 0.000 0.000 651 A CB 0.000 19.010 19.000 0.016 0.000 0.000 651 A HN 0.000 nan 8.150 nan 0.000 0.000