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 1ogt_1_C DATA FIRST_RESID 1 DATA SEQUENCE RRKWRRWHL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.282 176.300 -0.031 0.000 0.893 1 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 1 R CB 0.000 30.286 30.300 -0.024 0.000 0.687 2 R N 1.059 121.521 120.500 -0.064 0.000 2.641 2 R HA 0.164 4.512 4.340 0.013 0.000 0.269 2 R C -0.424 175.847 176.300 -0.049 0.000 1.074 2 R CA -0.561 55.492 56.100 -0.078 0.000 1.133 2 R CB 0.611 30.820 30.300 -0.152 0.000 1.029 2 R HN 0.536 nan 8.270 nan 0.000 0.488 3 K N 1.598 121.988 120.400 -0.016 0.000 2.201 3 K HA 0.074 4.401 4.320 0.013 0.000 0.278 3 K C -0.853 175.748 176.600 0.001 0.000 1.027 3 K CA -0.431 55.884 56.287 0.047 0.000 0.909 3 K CB 0.710 33.271 32.500 0.102 0.000 1.062 3 K HN 0.383 nan 8.250 nan 0.000 0.465 4 W N 5.375 126.626 121.300 -0.082 0.000 2.308 4 W HA 0.078 4.746 4.660 0.013 0.000 0.324 4 W C 0.253 176.568 176.519 -0.340 0.000 1.387 4 W CA -0.034 57.213 57.345 -0.164 0.000 1.250 4 W CB 0.528 29.912 29.460 -0.126 0.000 1.257 4 W HN 0.603 nan 8.180 nan 0.000 0.554 5 R N 5.111 125.468 120.500 -0.239 0.000 2.220 5 R HA 0.137 4.485 4.340 0.013 0.000 0.340 5 R C 0.604 176.376 176.300 -0.881 0.000 1.076 5 R CA -0.119 55.485 56.100 -0.826 0.000 0.920 5 R CB 0.326 30.245 30.300 -0.634 0.000 1.062 5 R HN 0.318 nan 8.270 nan 0.000 0.469 6 R N 4.824 124.573 120.500 -1.253 0.000 2.694 6 R HA 0.118 4.466 4.340 0.013 0.000 0.334 6 R C -1.304 174.937 176.300 -0.098 0.000 1.143 6 R CA -0.097 55.745 56.100 -0.431 0.000 1.073 6 R CB -0.056 30.216 30.300 -0.046 0.000 1.366 6 R HN 0.553 nan 8.270 nan 0.000 0.577 7 W N -1.412 119.852 121.300 -0.059 0.000 3.296 7 W HA 0.445 5.102 4.660 -0.004 0.000 0.314 7 W C -0.667 175.777 176.519 -0.124 0.000 1.238 7 W CA -0.938 56.380 57.345 -0.046 0.000 1.193 7 W CB 0.355 29.815 29.460 0.000 0.000 1.383 7 W HN -0.136 nan 8.180 nan 0.000 0.545 8 H N 2.405 121.606 119.070 0.219 0.000 2.472 8 H HA 0.480 5.046 4.556 0.017 0.000 0.335 8 H C 0.642 176.075 175.328 0.175 0.000 1.136 8 H CA -0.584 55.550 56.048 0.142 0.000 1.264 8 H CB 1.845 31.658 29.762 0.085 0.000 1.486 8 H HN 0.319 nan 8.280 nan 0.000 0.517 9 L N 0.000 121.385 121.223 0.270 0.000 2.949 9 L HA 0.000 4.348 4.340 0.013 0.000 0.249 9 L CA 0.000 54.949 54.840 0.181 0.000 0.813 9 L CB 0.000 42.141 42.059 0.137 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502