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 1mnf_1_S DATA FIRST_RESID 601 DATA SEQUENCE SWMTTPWGFL HP 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 601 S HA 0.000 nan 4.470 nan 0.000 0.327 601 S C 0.000 174.769 174.600 0.282 0.000 1.055 601 S CA 0.000 58.277 58.200 0.129 0.000 1.107 601 S CB 0.000 63.259 63.200 0.098 0.000 0.593 602 W N 2.448 123.712 121.300 -0.060 0.000 2.213 602 W HA 0.828 5.488 4.660 0.000 0.000 0.356 602 W C 0.541 176.971 176.519 -0.149 0.000 1.273 602 W CA -1.139 56.148 57.345 -0.095 0.000 1.391 602 W CB 0.387 29.776 29.460 -0.118 0.000 1.187 602 W HN 0.294 nan 8.180 nan 0.000 0.649 603 M N 0.416 119.959 119.600 -0.094 0.000 2.796 603 M HA 0.516 4.996 4.480 0.000 0.000 0.303 603 M C -0.545 175.508 176.300 -0.412 0.000 1.240 603 M CA -0.608 54.551 55.300 -0.234 0.000 0.831 603 M CB 2.130 34.592 32.600 -0.231 0.000 1.750 603 M HN 0.115 nan 8.290 nan 0.000 0.484 604 T N 0.656 115.042 114.554 -0.280 0.000 2.879 604 T HA 0.431 4.781 4.350 0.000 0.000 0.290 604 T C -0.266 174.335 174.700 -0.164 0.000 0.993 604 T CA -0.800 61.151 62.100 -0.249 0.000 0.975 604 T CB 1.432 70.211 68.868 -0.147 0.000 0.981 604 T HN 0.802 nan 8.240 nan 0.000 0.439 605 T N 1.431 115.874 114.554 -0.185 0.000 2.788 605 T HA 0.286 4.637 4.350 0.000 0.000 0.287 605 T C -1.684 172.956 174.700 -0.100 0.000 1.007 605 T CA -1.462 60.568 62.100 -0.118 0.000 1.005 605 T CB 0.369 69.044 68.868 -0.321 0.000 1.012 605 T HN 0.135 nan 8.240 nan 0.000 0.530 606 P HA -0.067 nan 4.420 nan 0.000 0.215 606 P C 1.399 178.801 177.300 0.171 0.000 1.153 606 P CA 1.116 64.295 63.100 0.132 0.000 0.853 606 P CB -0.148 31.672 31.700 0.201 0.000 0.788 607 W N -1.495 119.851 121.300 0.077 0.000 3.096 607 W HA 0.350 5.010 4.660 0.000 0.000 0.241 607 W C 0.596 177.179 176.519 0.106 0.000 1.316 607 W CA 0.534 57.928 57.345 0.081 0.000 1.520 607 W CB -1.692 27.814 29.460 0.077 0.000 1.128 607 W HN 0.202 nan 8.180 nan 0.000 0.707 608 G N 0.458 109.180 108.800 -0.130 0.000 2.175 608 G HA2 -0.317 3.643 3.960 0.000 0.000 0.244 608 G HA3 -0.317 3.643 3.960 0.000 0.000 0.244 608 G C -0.245 174.476 174.900 -0.300 0.000 0.982 608 G CA -0.119 44.890 45.100 -0.152 0.000 0.641 608 G HN 0.259 nan 8.290 nan 0.000 0.527 609 F N 1.173 120.617 119.950 -0.843 0.000 2.506 609 F HA 0.606 5.133 4.527 0.000 0.000 0.371 609 F C 0.599 176.164 175.800 -0.390 0.000 1.078 609 F CA -0.841 56.712 58.000 -0.746 0.000 1.195 609 F CB 0.561 38.751 39.000 -1.350 0.000 1.099 609 F HN 0.056 nan 8.300 nan 0.000 0.548 610 L N 7.349 128.203 121.223 -0.614 0.000 2.290 610 L HA 0.342 4.683 4.340 0.000 0.000 0.284 610 L C -0.674 175.946 176.870 -0.418 0.000 1.078 610 L CA 0.060 54.699 54.840 -0.336 0.000 0.815 610 L CB 0.339 42.355 42.059 -0.072 0.000 1.162 610 L HN 0.794 nan 8.230 nan 0.000 0.435 611 H N 2.470 121.331 119.070 -0.347 0.000 3.014 611 H HA 0.691 5.247 4.556 0.000 0.000 0.337 611 H C -3.036 171.724 175.328 -0.947 0.000 1.320 611 H CA -2.074 53.511 56.048 -0.771 0.000 1.128 611 H CB 0.698 30.334 29.762 -0.209 0.000 1.862 611 H HN 0.242 nan 8.280 nan 0.000 0.536 612 P HA 0.000 nan 4.420 nan 0.000 0.216 612 P CA 0.000 62.754 63.100 -0.577 0.000 0.800 612 P CB 0.000 31.446 31.700 -0.423 0.000 0.726