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 1p9u_1_H DATA FIRST_RESID 1441 DATA SEQUENCE VNSTLQ 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 1441 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1441 V C 0.000 176.094 176.094 -0.000 0.000 1.182 1441 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1441 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 1442 N N 0.476 119.176 118.700 -0.000 0.000 3.669 1442 N HA 0.386 5.126 4.740 -0.000 0.000 0.357 1442 N C -0.474 175.036 175.510 -0.000 0.000 1.397 1442 N CA 0.091 53.141 53.050 -0.000 0.000 0.725 1442 N CB 1.196 39.683 38.487 -0.000 0.000 2.980 1442 N HN 0.634 9.014 8.380 -0.000 0.000 0.498 1443 S N -0.442 115.258 115.700 -0.000 0.000 2.573 1443 S HA 0.304 4.774 4.470 -0.000 0.000 0.277 1443 S C -0.834 173.766 174.600 -0.000 0.000 1.346 1443 S CA 0.288 58.488 58.200 -0.000 0.000 1.034 1443 S CB 0.238 63.438 63.200 -0.000 0.000 0.879 1443 S HN 0.387 8.697 8.310 -0.000 0.000 0.528 1444 T N 3.471 118.025 114.554 -0.000 0.000 2.864 1444 T HA 0.295 4.645 4.350 -0.000 0.000 0.310 1444 T C 0.236 174.936 174.700 -0.000 0.000 1.040 1444 T CA -0.499 61.601 62.100 -0.000 0.000 0.977 1444 T CB 0.283 69.151 68.868 -0.000 0.000 0.976 1444 T HN 0.422 8.662 8.240 -0.000 0.000 0.459 1445 L N 4.267 125.490 121.223 -0.000 0.000 2.679 1445 L HA 0.056 4.396 4.340 -0.000 0.000 0.241 1445 L C 1.491 178.361 176.870 -0.000 0.000 1.441 1445 L CA -0.190 54.650 54.840 -0.000 0.000 1.181 1445 L CB -1.019 41.040 42.059 -0.000 0.000 1.451 1445 L HN 0.652 8.882 8.230 -0.000 0.000 0.446 1446 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 1446 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 1446 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 1446 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 1446 Q HN 0.000 8.270 8.270 -0.000 0.000 0.481