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 1yow_1_B DATA FIRST_RESID 598 DATA SEQUENCE AQALAALLAK 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 598 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 598 A C 0.000 177.584 177.584 -0.000 0.000 1.274 598 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 598 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 599 Q N -0.551 119.249 119.800 -0.000 0.000 2.123 599 Q HA 0.139 4.479 4.340 -0.000 0.000 0.193 599 Q C 1.966 177.966 176.000 -0.000 0.000 0.981 599 Q CA 1.319 57.121 55.803 -0.000 0.000 0.833 599 Q CB 0.001 28.739 28.738 -0.000 0.000 0.914 599 Q HN 1.200 9.470 8.270 -0.000 0.000 0.484 600 A N 0.630 123.450 122.820 -0.000 0.000 2.178 600 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 600 A C 1.866 179.450 177.584 -0.000 0.000 1.157 600 A CA 0.816 52.853 52.037 -0.000 0.000 0.689 600 A CB -0.235 18.765 19.000 -0.000 0.000 0.787 600 A HN 0.386 8.536 8.150 -0.000 0.000 0.465 601 L N -2.334 118.889 121.223 -0.000 0.000 2.433 601 L HA 0.143 4.483 4.340 -0.000 0.000 0.200 601 L C 2.914 179.784 176.870 -0.000 0.000 1.059 601 L CA 0.768 55.608 54.840 -0.000 0.000 0.835 601 L CB -0.477 41.582 42.059 -0.000 0.000 1.076 601 L HN 0.321 8.551 8.230 -0.000 0.000 0.481 602 A N 0.396 123.216 122.820 -0.000 0.000 1.855 602 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 602 A C 2.375 179.959 177.584 -0.000 0.000 1.191 602 A CA 1.802 53.839 52.037 -0.000 0.000 0.613 602 A CB -0.685 18.315 19.000 -0.000 0.000 0.829 602 A HN 0.353 8.503 8.150 -0.000 0.000 0.442 603 A N -1.382 121.438 122.820 -0.000 0.000 1.970 603 A HA 0.172 4.492 4.320 -0.000 0.000 0.216 603 A C 1.999 179.583 177.584 -0.000 0.000 1.170 603 A CA 1.568 53.605 52.037 -0.000 0.000 0.645 603 A CB -0.325 18.675 19.000 -0.000 0.000 0.816 603 A HN 0.568 8.718 8.150 -0.000 0.000 0.447 604 L N -1.049 120.174 121.223 -0.000 0.000 2.354 604 L HA 0.269 4.609 4.340 -0.000 0.000 0.212 604 L C 1.885 178.755 176.870 -0.000 0.000 1.091 604 L CA 0.885 55.725 54.840 -0.000 0.000 0.828 604 L CB -0.574 41.485 42.059 -0.000 0.000 0.973 604 L HN 0.403 8.633 8.230 -0.000 0.000 0.461 605 L N -0.091 121.132 121.223 -0.000 0.000 1.921 605 L HA -0.116 4.224 4.340 -0.000 0.000 0.219 605 L C 1.800 178.670 176.870 -0.000 0.000 1.081 605 L CA 1.938 56.778 54.840 -0.000 0.000 0.771 605 L CB -0.237 41.822 42.059 -0.000 0.000 0.888 605 L HN 0.249 8.479 8.230 -0.000 0.000 0.433 606 A N -2.095 120.725 122.820 -0.000 0.000 2.503 606 A HA 0.130 4.450 4.320 -0.000 0.000 0.263 606 A C 1.735 179.319 177.584 -0.000 0.000 1.258 606 A CA -0.316 51.721 52.037 -0.000 0.000 0.936 606 A CB -0.085 18.915 19.000 -0.000 0.000 1.070 606 A HN 0.361 8.511 8.150 -0.000 0.000 0.522 607 K N 0.118 120.518 120.400 -0.000 0.000 2.217 607 K HA 0.154 4.474 4.320 -0.000 0.000 0.202 607 K C 0.990 177.590 176.600 -0.000 0.000 1.051 607 K CA 0.958 57.245 56.287 -0.000 0.000 0.952 607 K CB 0.056 32.556 32.500 -0.000 0.000 0.736 607 K HN 0.501 8.751 8.250 -0.000 0.000 0.453 608 A N 0.000 122.820 122.820 -0.000 0.000 0.000 608 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 608 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 608 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 608 A HN 0.000 8.150 8.150 -0.000 0.000 0.000