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 3dx8_1_C DATA FIRST_RESID 1 DATA SEQUENCE EENLLDFVRF 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.599 176.600 -0.001 0.000 1.382 1 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 1 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 2 E N 1.061 121.259 120.200 -0.003 0.000 2.371 2 E HA 0.167 4.518 4.350 0.001 0.000 0.257 2 E C -0.346 176.253 176.600 -0.002 0.000 1.134 2 E CA -0.551 55.847 56.400 -0.002 0.000 0.919 2 E CB 0.706 30.403 29.700 -0.005 0.000 1.025 2 E HN 0.198 nan 8.360 nan 0.000 0.438 3 N N 1.955 120.655 118.700 -0.000 0.000 2.434 3 N HA 0.082 4.823 4.740 0.001 0.000 0.272 3 N C -0.913 174.594 175.510 -0.005 0.000 1.040 3 N CA -0.454 52.597 53.050 0.000 0.000 0.956 3 N CB 0.461 38.952 38.487 0.006 0.000 1.108 3 N HN 0.284 nan 8.380 nan 0.000 0.481 4 L N 2.358 123.575 121.223 -0.010 0.000 2.352 4 L HA 0.458 4.799 4.340 0.001 0.000 0.272 4 L C -0.557 176.301 176.870 -0.020 0.000 1.109 4 L CA -0.765 54.062 54.840 -0.022 0.000 0.952 4 L CB -0.686 41.355 42.059 -0.030 0.000 1.314 4 L HN 0.259 nan 8.230 nan 0.000 0.427 5 L N 3.111 124.326 121.223 -0.013 0.000 2.319 5 L HA 0.374 4.714 4.340 0.001 0.000 0.280 5 L C 0.351 177.213 176.870 -0.013 0.000 1.099 5 L CA 0.570 55.413 54.840 0.005 0.000 0.828 5 L CB 0.597 42.671 42.059 0.023 0.000 1.150 5 L HN 0.438 nan 8.230 nan 0.000 0.442 6 D N 5.420 125.825 120.400 0.008 0.000 2.312 6 D HA 0.145 4.786 4.640 0.001 0.000 0.252 6 D C 0.392 176.761 176.300 0.115 0.000 1.150 6 D CA 0.078 54.055 54.000 -0.038 0.000 0.870 6 D CB 0.591 41.425 40.800 0.056 0.000 1.153 6 D HN 0.465 nan 8.370 nan 0.000 0.457 7 F N -0.267 119.693 119.950 0.016 0.000 3.084 7 F HA -0.267 4.261 4.527 0.001 0.000 0.286 7 F C 0.277 176.095 175.800 0.030 0.000 0.855 7 F CA 0.096 58.108 58.000 0.020 0.000 1.091 7 F CB -1.860 37.150 39.000 0.017 0.000 1.177 7 F HN 0.130 nan 8.300 nan 0.000 0.542 8 V N 2.552 122.551 119.914 0.141 0.000 2.408 8 V HA 0.472 4.593 4.120 0.001 0.000 0.267 8 V C 0.585 176.758 176.094 0.132 0.000 1.047 8 V CA -0.206 62.171 62.300 0.128 0.000 0.937 8 V CB 1.185 33.066 31.823 0.098 0.000 0.999 8 V HN 0.325 nan 8.190 nan 0.000 0.472 9 R N 3.579 124.178 120.500 0.164 0.000 2.739 9 R HA 0.555 4.895 4.340 0.001 0.000 0.271 9 R C -1.116 175.362 176.300 0.297 0.000 1.010 9 R CA -0.824 55.393 56.100 0.195 0.000 0.897 9 R CB 1.008 31.385 30.300 0.129 0.000 1.236 9 R HN 0.285 nan 8.270 nan 0.000 0.466 10 F N 0.000 119.963 119.950 0.022 0.000 2.286 10 F HA 0.000 4.527 4.527 0.000 0.000 0.279 10 F CA 0.000 58.010 58.000 0.017 0.000 1.383 10 F CB 0.000 39.008 39.000 0.013 0.000 1.145 10 F HN 0.000 nan 8.300 nan 0.000 0.574