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_U 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 0.283 0.000 1.055 601 S CA 0.000 58.279 58.200 0.133 0.000 1.107 601 S CB 0.000 63.265 63.200 0.108 0.000 0.593 602 W N 2.506 123.771 121.300 -0.059 0.000 2.253 602 W HA 0.823 5.483 4.660 0.000 0.000 0.348 602 W C 0.517 176.946 176.519 -0.149 0.000 1.229 602 W CA -1.128 56.160 57.345 -0.095 0.000 1.335 602 W CB 0.391 29.782 29.460 -0.115 0.000 1.165 602 W HN 0.281 nan 8.180 nan 0.000 0.631 603 M N 0.537 120.077 119.600 -0.100 0.000 2.777 603 M HA 0.513 4.994 4.480 0.000 0.000 0.307 603 M C -0.484 175.564 176.300 -0.421 0.000 1.228 603 M CA -0.601 54.556 55.300 -0.239 0.000 0.871 603 M CB 2.096 34.553 32.600 -0.239 0.000 1.721 603 M HN 0.121 nan 8.290 nan 0.000 0.487 604 T N 0.652 115.036 114.554 -0.283 0.000 2.881 604 T HA 0.449 4.799 4.350 0.000 0.000 0.290 604 T C -0.270 174.327 174.700 -0.170 0.000 1.000 604 T CA -0.802 61.146 62.100 -0.253 0.000 0.978 604 T CB 1.452 70.230 68.868 -0.150 0.000 0.997 604 T HN 0.795 nan 8.240 nan 0.000 0.443 605 T N 1.325 115.765 114.554 -0.191 0.000 2.828 605 T HA 0.307 4.657 4.350 0.000 0.000 0.290 605 T C -1.704 172.928 174.700 -0.113 0.000 1.019 605 T CA -1.581 60.445 62.100 -0.123 0.000 1.031 605 T CB 0.478 69.156 68.868 -0.318 0.000 1.001 605 T HN 0.130 nan 8.240 nan 0.000 0.531 606 P HA -0.085 nan 4.420 nan 0.000 0.216 606 P C 1.385 178.780 177.300 0.158 0.000 1.153 606 P CA 1.193 64.367 63.100 0.123 0.000 0.858 606 P CB -0.150 31.668 31.700 0.197 0.000 0.789 607 W N -1.598 119.749 121.300 0.078 0.000 3.096 607 W HA 0.358 5.018 4.660 0.000 0.000 0.241 607 W C 0.616 177.199 176.519 0.107 0.000 1.316 607 W CA 0.523 57.918 57.345 0.083 0.000 1.520 607 W CB -1.678 27.829 29.460 0.079 0.000 1.128 607 W HN 0.207 nan 8.180 nan 0.000 0.707 608 G N 0.493 109.194 108.800 -0.164 0.000 2.175 608 G HA2 -0.320 3.640 3.960 0.000 0.000 0.244 608 G HA3 -0.320 3.640 3.960 0.000 0.000 0.244 608 G C -0.230 174.477 174.900 -0.322 0.000 0.982 608 G CA -0.102 44.893 45.100 -0.175 0.000 0.641 608 G HN 0.263 nan 8.290 nan 0.000 0.527 609 F N 1.226 120.660 119.950 -0.860 0.000 2.506 609 F HA 0.601 5.128 4.527 0.000 0.000 0.371 609 F C 0.614 176.184 175.800 -0.385 0.000 1.078 609 F CA -0.835 56.717 58.000 -0.748 0.000 1.195 609 F CB 0.538 38.719 39.000 -1.365 0.000 1.099 609 F HN 0.059 nan 8.300 nan 0.000 0.548 610 L N 7.342 128.195 121.223 -0.617 0.000 2.290 610 L HA 0.338 4.678 4.340 0.000 0.000 0.284 610 L C -0.684 175.947 176.870 -0.398 0.000 1.078 610 L CA 0.076 54.718 54.840 -0.329 0.000 0.815 610 L CB 0.324 42.341 42.059 -0.070 0.000 1.162 610 L HN 0.795 nan 8.230 nan 0.000 0.435 611 H N 2.371 121.236 119.070 -0.342 0.000 3.003 611 H HA 0.669 5.225 4.556 0.000 0.000 0.327 611 H C -3.031 171.736 175.328 -0.935 0.000 1.353 611 H CA -2.026 53.559 56.048 -0.771 0.000 1.142 611 H CB 0.634 30.269 29.762 -0.212 0.000 1.864 611 H HN 0.247 nan 8.280 nan 0.000 0.529 612 P HA 0.000 nan 4.420 nan 0.000 0.216 612 P CA 0.000 62.752 63.100 -0.580 0.000 0.800 612 P CB 0.000 31.446 31.700 -0.424 0.000 0.726