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 1yrk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MALYSIXQPY VFA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.034 0.000 1.140 1 M CA 0.000 55.334 55.300 0.056 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 A N 2.709 125.565 122.820 0.059 0.000 2.583 2 A HA 0.994 5.314 4.320 0.000 0.000 0.289 2 A C -1.791 175.738 177.584 -0.091 0.000 1.151 2 A CA -0.750 51.236 52.037 -0.085 0.000 0.695 2 A CB 1.764 20.601 19.000 -0.271 0.000 1.290 2 A HN 0.765 nan 8.150 nan 0.000 0.419 3 L N 0.840 121.932 121.223 -0.218 0.000 2.307 3 L HA 0.570 4.910 4.340 0.000 0.000 0.284 3 L C -1.355 175.339 176.870 -0.294 0.000 1.023 3 L CA -0.439 54.331 54.840 -0.116 0.000 0.810 3 L CB 1.156 43.176 42.059 -0.065 0.000 1.231 3 L HN 0.739 nan 8.230 nan 0.000 0.423 4 Y N 1.165 121.466 120.300 0.001 0.000 2.524 4 Y HA 0.665 5.215 4.550 -0.000 0.000 0.344 4 Y C 0.362 176.262 175.900 0.001 0.000 1.012 4 Y CA -0.383 57.718 58.100 0.002 0.000 1.068 4 Y CB 2.374 40.835 38.460 0.001 0.000 1.249 4 Y HN 0.583 nan 8.280 nan 0.000 0.468 5 S N 0.644 116.437 115.700 0.155 0.000 2.873 5 S HA 0.771 5.241 4.470 0.000 0.000 0.303 5 S C -1.569 173.079 174.600 0.079 0.000 1.222 5 S CA -0.414 57.840 58.200 0.091 0.000 0.923 5 S CB 0.625 63.853 63.200 0.047 0.000 1.286 5 S HN 0.521 nan 8.310 nan 0.000 0.571 9 P HA 0.109 nan 4.420 nan 0.000 0.268 9 P C -1.131 176.179 177.300 0.018 0.000 1.205 9 P CA -0.097 63.036 63.100 0.055 0.000 0.771 9 P CB 0.129 31.867 31.700 0.064 0.000 0.858 10 Y N 2.279 122.513 120.300 -0.109 0.000 2.597 10 Y HA 0.093 4.643 4.550 -0.000 0.000 0.336 10 Y C 0.106 175.791 175.900 -0.357 0.000 1.216 10 Y CA 0.003 57.921 58.100 -0.303 0.000 1.463 10 Y CB 0.504 38.637 38.460 -0.545 0.000 1.303 10 Y HN 0.095 nan 8.280 nan 0.000 0.576 11 V N 8.611 127.914 119.914 -1.018 0.000 2.322 11 V HA 0.108 4.228 4.120 0.000 0.000 0.258 11 V C -0.236 175.487 176.094 -0.618 0.000 1.074 11 V CA -0.441 61.499 62.300 -0.600 0.000 0.909 11 V CB -1.172 30.387 31.823 -0.439 0.000 1.090 11 V HN 0.535 nan 8.190 nan 0.000 0.486 12 F N 2.733 122.660 119.950 -0.037 0.000 2.382 12 F HA 0.586 5.113 4.527 0.000 0.000 0.331 12 F C 1.124 176.945 175.800 0.035 0.000 1.121 12 F CA 0.082 58.147 58.000 0.107 0.000 1.183 12 F CB 0.749 39.844 39.000 0.158 0.000 1.207 12 F HN 0.522 nan 8.300 nan 0.000 0.555 13 A N 0.000 122.981 122.820 0.269 0.000 0.000 13 A HA 0.000 4.320 4.320 0.000 0.000 0.000 13 A CA 0.000 52.121 52.037 0.141 0.000 0.000 13 A CB 0.000 19.075 19.000 0.125 0.000 0.000 13 A HN 0.000 nan 8.150 nan 0.000 0.000