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 3otp_1_G DATA FIRST_RESID 28 DATA SEQUENCE WVSAAXXXXX XXXXXXXXXX XXXXXXGILQ I 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 28 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 28 W C 0.000 176.519 176.519 -0.000 0.000 1.175 28 W CA 0.000 57.345 57.345 -0.000 0.000 1.226 28 W CB 0.000 29.460 29.460 -0.000 0.000 1.126 29 V N 3.399 123.313 119.914 -0.000 0.000 2.637 29 V HA 0.501 4.621 4.120 -0.000 0.000 0.296 29 V C 0.504 176.598 176.094 -0.000 0.000 1.046 29 V CA 0.392 62.692 62.300 -0.000 0.000 1.066 29 V CB 0.538 32.361 31.823 -0.000 0.000 0.968 29 V HN 1.446 9.636 8.190 -0.000 0.000 0.483 30 S N 3.769 119.469 115.700 -0.000 0.000 2.540 30 S HA 0.835 5.305 4.470 -0.000 0.000 0.275 30 S C -0.385 174.215 174.600 -0.000 0.000 1.123 30 S CA -0.330 57.870 58.200 -0.000 0.000 0.907 30 S CB 1.784 64.984 63.200 -0.000 0.000 1.081 30 S HN 1.269 9.579 8.310 -0.000 0.000 0.476 31 A N 1.831 124.651 122.820 -0.000 0.000 2.429 31 A HA 0.718 5.038 4.320 -0.000 0.000 0.242 31 A C 0.757 178.341 177.584 -0.000 0.000 1.088 31 A CA 0.127 52.164 52.037 -0.000 0.000 0.784 31 A CB -0.476 18.524 19.000 -0.000 0.000 1.038 31 A HN 1.769 9.919 8.150 -0.000 0.000 0.501 55 I N 2.232 122.802 120.570 -0.000 0.000 2.337 55 I HA 0.285 4.455 4.170 -0.000 0.000 0.291 55 I C 0.330 176.447 176.117 -0.000 0.000 1.046 55 I CA -0.292 61.008 61.300 -0.000 0.000 1.324 55 I CB 0.847 38.847 38.000 -0.000 0.000 1.409 55 I HN 0.165 8.375 8.210 -0.000 0.000 0.494 56 L N 6.100 127.323 121.223 -0.000 0.000 2.387 56 L HA 0.432 4.772 4.340 -0.000 0.000 0.266 56 L C 0.021 176.891 176.870 -0.000 0.000 1.059 56 L CA -0.612 54.228 54.840 -0.000 0.000 0.801 56 L CB 1.403 43.462 42.059 -0.000 0.000 1.223 56 L HN 0.571 8.801 8.230 -0.000 0.000 0.456 57 Q N 1.814 121.614 119.800 -0.000 0.000 2.325 57 Q HA 0.547 4.887 4.340 -0.000 0.000 0.262 57 Q C -1.079 174.921 176.000 -0.000 0.000 0.968 57 Q CA -0.369 55.434 55.803 -0.000 0.000 0.877 57 Q CB 1.598 30.336 28.738 -0.000 0.000 1.253 57 Q HN 0.504 8.774 8.270 -0.000 0.000 0.448 58 I N 0.000 120.570 120.570 -0.000 0.000 2.984 58 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 58 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 58 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 58 I HN 0.000 8.210 8.210 -0.000 0.000 0.494