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 1nx0_1_C DATA FIRST_RESID 601 DATA SEQUENCE DAIDALSSDF TS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 601 D C 0.000 176.288 176.300 -0.020 0.000 2.045 601 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 601 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 602 A N 1.786 124.594 122.820 -0.021 0.000 1.898 602 A HA 0.005 4.325 4.320 0.000 0.000 0.216 602 A C 2.123 179.687 177.584 -0.033 0.000 1.181 602 A CA 1.239 53.263 52.037 -0.022 0.000 0.620 602 A CB -0.468 18.520 19.000 -0.019 0.000 0.819 602 A HN 0.367 nan 8.150 nan 0.000 0.442 603 I N 0.605 121.151 120.570 -0.041 0.000 2.353 603 I HA -0.156 4.015 4.170 0.000 0.000 0.248 603 I C 1.665 177.740 176.117 -0.069 0.000 1.119 603 I CA 1.205 62.467 61.300 -0.063 0.000 1.417 603 I CB -1.583 36.380 38.000 -0.063 0.000 1.078 603 I HN 0.268 nan 8.210 nan 0.000 0.421 604 D N 1.556 121.927 120.400 -0.048 0.000 2.104 604 D HA -0.154 4.487 4.640 0.000 0.000 0.194 604 D C 2.309 178.587 176.300 -0.037 0.000 0.994 604 D CA 1.771 55.746 54.000 -0.041 0.000 0.830 604 D CB -0.107 40.678 40.800 -0.026 0.000 0.959 604 D HN 0.292 nan 8.370 nan 0.000 0.452 605 A N 1.065 123.868 122.820 -0.028 0.000 1.873 605 A HA -0.175 4.145 4.320 0.000 0.000 0.218 605 A C 2.483 180.055 177.584 -0.019 0.000 1.193 605 A CA 1.208 53.236 52.037 -0.016 0.000 0.629 605 A CB -0.910 18.084 19.000 -0.011 0.000 0.826 605 A HN 0.212 nan 8.150 nan 0.000 0.447 606 L N -0.853 120.345 121.223 -0.042 0.000 2.017 606 L HA -0.166 4.174 4.340 0.000 0.000 0.208 606 L C 2.945 179.748 176.870 -0.111 0.000 1.073 606 L CA 1.612 56.417 54.840 -0.057 0.000 0.745 606 L CB -0.649 41.356 42.059 -0.090 0.000 0.894 606 L HN 0.535 nan 8.230 nan 0.000 0.432 607 S N 0.065 115.664 115.700 -0.168 0.000 2.370 607 S HA -0.213 4.257 4.470 0.000 0.000 0.226 607 S C 2.201 176.770 174.600 -0.052 0.000 1.033 607 S CA 1.826 59.892 58.200 -0.224 0.000 1.011 607 S CB -0.274 62.828 63.200 -0.164 0.000 0.852 607 S HN 0.609 nan 8.310 nan 0.000 0.457 608 S N 0.332 116.028 115.700 -0.007 0.000 2.500 608 S HA -0.073 4.397 4.470 0.000 0.000 0.239 608 S C 1.279 175.932 174.600 0.088 0.000 0.989 608 S CA 1.157 59.380 58.200 0.039 0.000 0.951 608 S CB -0.510 62.703 63.200 0.021 0.000 0.759 608 S HN 0.482 nan 8.310 nan 0.000 0.523 609 D N 0.352 120.825 120.400 0.122 0.000 2.317 609 D HA 0.184 4.824 4.640 0.000 0.000 0.211 609 D C -0.363 176.109 176.300 0.288 0.000 0.966 609 D CA 0.269 54.373 54.000 0.174 0.000 0.876 609 D CB -0.211 40.696 40.800 0.180 0.000 0.927 609 D HN 0.346 nan 8.370 nan 0.000 0.519 610 F N 1.601 121.551 119.950 -0.000 0.000 2.438 610 F HA 0.133 4.660 4.527 -0.000 0.000 0.356 610 F C 1.198 176.998 175.800 -0.000 0.000 1.099 610 F CA -1.126 56.874 58.000 -0.000 0.000 1.185 610 F CB 0.364 39.364 39.000 -0.000 0.000 1.115 610 F HN -0.298 nan 8.300 nan 0.000 0.526 611 T N 0.795 115.382 114.554 0.056 0.000 2.926 611 T HA 0.430 4.780 4.350 0.000 0.000 0.307 611 T C 0.358 175.087 174.700 0.050 0.000 1.059 611 T CA -0.017 62.102 62.100 0.031 0.000 1.122 611 T CB 1.333 70.188 68.868 -0.022 0.000 0.972 611 T HN 0.929 nan 8.240 nan 0.000 0.545 612 S N 0.000 115.726 115.700 0.043 0.000 2.498 612 S HA 0.000 4.470 4.470 0.000 0.000 0.327 612 S CA 0.000 58.224 58.200 0.041 0.000 1.107 612 S CB 0.000 63.219 63.200 0.032 0.000 0.593 612 S HN 0.000 nan 8.310 nan 0.000 0.517