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_R 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 0.000 174.770 174.600 0.284 0.000 1.055 601 S CA 0.000 58.279 58.200 0.131 0.000 1.107 601 S CB 0.000 63.261 63.200 0.101 0.000 0.593 602 W N 2.462 123.724 121.300 -0.063 0.000 2.253 602 W HA 0.826 5.486 4.660 0.000 0.000 0.348 602 W C 0.532 176.958 176.519 -0.155 0.000 1.229 602 W CA -1.126 56.158 57.345 -0.101 0.000 1.335 602 W CB 0.405 29.793 29.460 -0.121 0.000 1.165 602 W HN 0.286 nan 8.180 nan 0.000 0.631 603 M N 0.462 119.996 119.600 -0.111 0.000 2.796 603 M HA 0.516 4.996 4.480 0.000 0.000 0.303 603 M C -0.528 175.521 176.300 -0.419 0.000 1.240 603 M CA -0.609 54.543 55.300 -0.247 0.000 0.831 603 M CB 2.109 34.559 32.600 -0.251 0.000 1.750 603 M HN 0.118 nan 8.290 nan 0.000 0.484 604 T N 0.656 115.041 114.554 -0.281 0.000 2.879 604 T HA 0.434 4.784 4.350 0.000 0.000 0.290 604 T C -0.294 174.311 174.700 -0.158 0.000 0.993 604 T CA -0.804 61.150 62.100 -0.242 0.000 0.975 604 T CB 1.428 70.210 68.868 -0.144 0.000 0.981 604 T HN 0.796 nan 8.240 nan 0.000 0.439 605 T N 1.373 115.820 114.554 -0.178 0.000 2.828 605 T HA 0.299 4.649 4.350 0.000 0.000 0.290 605 T C -1.693 172.944 174.700 -0.104 0.000 1.019 605 T CA -1.544 60.486 62.100 -0.116 0.000 1.031 605 T CB 0.476 69.143 68.868 -0.334 0.000 1.001 605 T HN 0.128 nan 8.240 nan 0.000 0.531 606 P HA -0.084 nan 4.420 nan 0.000 0.216 606 P C 1.422 178.825 177.300 0.172 0.000 1.153 606 P CA 1.197 64.378 63.100 0.134 0.000 0.858 606 P CB -0.150 31.672 31.700 0.204 0.000 0.789 607 W N -1.604 119.742 121.300 0.077 0.000 2.961 607 W HA 0.343 5.003 4.660 0.000 0.000 0.240 607 W C 0.620 177.203 176.519 0.107 0.000 1.305 607 W CA 0.587 57.981 57.345 0.081 0.000 1.465 607 W CB -1.658 27.848 29.460 0.076 0.000 1.135 607 W HN 0.206 nan 8.180 nan 0.000 0.688 608 G N 0.384 109.092 108.800 -0.154 0.000 2.176 608 G HA2 -0.301 3.659 3.960 0.000 0.000 0.232 608 G HA3 -0.301 3.659 3.960 0.000 0.000 0.232 608 G C -0.279 174.436 174.900 -0.308 0.000 0.986 608 G CA -0.174 44.829 45.100 -0.162 0.000 0.643 608 G HN 0.240 nan 8.290 nan 0.000 0.522 609 F N 1.379 120.806 119.950 -0.872 0.000 2.502 609 F HA 0.613 5.141 4.527 0.000 0.000 0.371 609 F C 0.626 176.195 175.800 -0.384 0.000 1.083 609 F CA -0.884 56.660 58.000 -0.760 0.000 1.174 609 F CB 0.541 38.716 39.000 -1.374 0.000 1.096 609 F HN 0.051 nan 8.300 nan 0.000 0.545 610 L N 7.420 128.292 121.223 -0.585 0.000 2.319 610 L HA 0.306 4.647 4.340 0.000 0.000 0.280 610 L C -0.626 175.998 176.870 -0.410 0.000 1.099 610 L CA 0.157 54.803 54.840 -0.323 0.000 0.828 610 L CB 0.156 42.177 42.059 -0.064 0.000 1.150 610 L HN 0.787 nan 8.230 nan 0.000 0.442 611 H N 2.482 121.335 119.070 -0.361 0.000 3.014 611 H HA 0.682 5.238 4.556 0.000 0.000 0.337 611 H C -3.027 171.719 175.328 -0.969 0.000 1.320 611 H CA -2.075 53.493 56.048 -0.799 0.000 1.128 611 H CB 0.679 30.305 29.762 -0.227 0.000 1.862 611 H HN 0.241 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 62.744 63.100 -0.594 0.000 0.800 612 P CB 0.000 31.448 31.700 -0.420 0.000 0.726