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_X 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 0.132 0.000 1.107 601 S CB 0.000 63.263 63.200 0.105 0.000 0.593 602 W N 2.469 123.733 121.300 -0.060 0.000 2.253 602 W HA 0.826 5.486 4.660 0.000 0.000 0.348 602 W C 0.514 176.944 176.519 -0.148 0.000 1.229 602 W CA -1.130 56.158 57.345 -0.096 0.000 1.335 602 W CB 0.414 29.803 29.460 -0.117 0.000 1.165 602 W HN 0.284 nan 8.180 nan 0.000 0.631 603 M N 0.495 120.037 119.600 -0.098 0.000 2.761 603 M HA 0.509 4.989 4.480 0.000 0.000 0.305 603 M C -0.525 175.524 176.300 -0.417 0.000 1.235 603 M CA -0.608 54.550 55.300 -0.236 0.000 0.850 603 M CB 2.135 34.596 32.600 -0.233 0.000 1.744 603 M HN 0.120 nan 8.290 nan 0.000 0.480 604 T N 0.652 115.039 114.554 -0.279 0.000 2.881 604 T HA 0.439 4.789 4.350 0.000 0.000 0.290 604 T C -0.243 174.360 174.700 -0.161 0.000 1.000 604 T CA -0.805 61.146 62.100 -0.248 0.000 0.978 604 T CB 1.423 70.202 68.868 -0.147 0.000 0.997 604 T HN 0.797 nan 8.240 nan 0.000 0.443 605 T N 1.368 115.814 114.554 -0.180 0.000 2.788 605 T HA 0.291 4.641 4.350 0.000 0.000 0.287 605 T C -1.700 172.944 174.700 -0.094 0.000 1.007 605 T CA -1.518 60.520 62.100 -0.104 0.000 1.005 605 T CB 0.415 69.110 68.868 -0.289 0.000 1.012 605 T HN 0.130 nan 8.240 nan 0.000 0.530 606 P HA -0.072 nan 4.420 nan 0.000 0.216 606 P C 1.384 178.789 177.300 0.175 0.000 1.153 606 P CA 1.131 64.314 63.100 0.139 0.000 0.858 606 P CB -0.146 31.677 31.700 0.206 0.000 0.789 607 W N -1.532 119.814 121.300 0.077 0.000 3.096 607 W HA 0.357 5.017 4.660 0.000 0.000 0.241 607 W C 0.598 177.181 176.519 0.106 0.000 1.316 607 W CA 0.522 57.915 57.345 0.081 0.000 1.520 607 W CB -1.706 27.800 29.460 0.076 0.000 1.128 607 W HN 0.201 nan 8.180 nan 0.000 0.707 608 G N 0.485 109.192 108.800 -0.154 0.000 2.157 608 G HA2 -0.319 3.641 3.960 0.000 0.000 0.239 608 G HA3 -0.319 3.641 3.960 0.000 0.000 0.239 608 G C -0.262 174.447 174.900 -0.318 0.000 0.982 608 G CA -0.112 44.886 45.100 -0.170 0.000 0.650 608 G HN 0.265 nan 8.290 nan 0.000 0.527 609 F N 1.158 120.586 119.950 -0.870 0.000 2.506 609 F HA 0.612 5.139 4.527 0.000 0.000 0.371 609 F C 0.600 176.163 175.800 -0.396 0.000 1.078 609 F CA -0.906 56.635 58.000 -0.765 0.000 1.195 609 F CB 0.562 38.743 39.000 -1.366 0.000 1.099 609 F HN 0.054 nan 8.300 nan 0.000 0.548 610 L N 7.385 128.242 121.223 -0.609 0.000 2.290 610 L HA 0.332 4.672 4.340 0.000 0.000 0.284 610 L C -0.680 175.937 176.870 -0.421 0.000 1.078 610 L CA 0.095 54.733 54.840 -0.337 0.000 0.815 610 L CB 0.270 42.283 42.059 -0.077 0.000 1.162 610 L HN 0.794 nan 8.230 nan 0.000 0.435 611 H N 2.447 121.305 119.070 -0.354 0.000 3.003 611 H HA 0.680 5.236 4.556 0.000 0.000 0.327 611 H C -3.034 171.727 175.328 -0.944 0.000 1.353 611 H CA -2.057 53.525 56.048 -0.777 0.000 1.142 611 H CB 0.677 30.306 29.762 -0.221 0.000 1.864 611 H HN 0.244 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 62.744 63.100 -0.593 0.000 0.800 612 P CB 0.000 31.441 31.700 -0.431 0.000 0.726