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 1ok7_1_C DATA FIRST_RESID 10 DATA SEQUENCE RQLVLGL 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 10 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 10 R C 0.000 176.300 176.300 -0.000 0.000 0.893 10 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 10 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 11 Q N 2.025 121.825 119.800 -0.000 0.000 2.289 11 Q HA 0.273 4.613 4.340 -0.000 0.000 0.273 11 Q C -0.437 175.563 176.000 -0.000 0.000 1.029 11 Q CA 0.473 56.276 55.803 -0.000 0.000 0.896 11 Q CB 0.484 29.222 28.738 -0.000 0.000 1.182 11 Q HN 0.283 8.553 8.270 -0.000 0.000 0.385 12 L N 3.536 124.759 121.223 -0.000 0.000 2.431 12 L HA 0.619 4.959 4.340 -0.000 0.000 0.260 12 L C -0.074 176.796 176.870 -0.000 0.000 1.098 12 L CA -1.173 53.667 54.840 -0.000 0.000 0.800 12 L CB 1.121 43.180 42.059 -0.000 0.000 1.210 12 L HN 0.566 8.796 8.230 -0.000 0.000 0.465 13 V N -0.733 119.181 119.914 -0.000 0.000 2.864 13 V HA 0.523 4.644 4.120 -0.000 0.000 0.314 13 V C -0.229 175.865 176.094 -0.000 0.000 1.073 13 V CA -1.029 61.272 62.300 -0.000 0.000 0.956 13 V CB 1.802 33.626 31.823 -0.000 0.000 1.023 13 V HN 0.530 8.720 8.190 -0.000 0.000 0.435 14 L N 2.298 123.521 121.223 -0.000 0.000 2.436 14 L HA 0.552 4.892 4.340 -0.000 0.000 0.265 14 L C 1.212 178.082 176.870 -0.000 0.000 1.168 14 L CA 0.260 55.100 54.840 -0.000 0.000 0.815 14 L CB 0.725 42.784 42.059 -0.000 0.000 1.109 14 L HN 0.985 9.215 8.230 -0.000 0.000 0.462 15 G N 3.106 111.906 108.800 -0.000 0.000 2.977 15 G HA2 0.442 4.402 3.960 -0.000 0.000 0.306 15 G HA3 0.442 4.402 3.960 -0.000 0.000 0.306 15 G C 0.040 174.940 174.900 -0.000 0.000 0.885 15 G CA -0.478 44.622 45.100 -0.000 0.000 1.649 15 G HN 0.325 8.615 8.290 -0.000 0.000 0.514 16 L N 0.000 121.223 121.223 -0.000 0.000 2.949 16 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 16 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 16 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 16 L HN 0.000 8.230 8.230 -0.000 0.000 0.502