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 1qx7_1_D DATA FIRST_RESID 430 DATA SEQUENCE ETWLIYKNTK L 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 430 E HA 0.000 nan 4.350 nan 0.000 0.291 430 E C 0.000 176.676 176.600 0.126 0.000 1.382 430 E CA 0.000 56.487 56.400 0.146 0.000 0.976 430 E CB 0.000 29.749 29.700 0.082 0.000 0.812 431 T N 1.717 116.291 114.554 0.034 0.000 2.624 431 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 431 T C 1.348 176.043 174.700 -0.008 0.000 1.041 431 T CA 1.929 63.965 62.100 -0.108 0.000 1.159 431 T CB -0.258 68.347 68.868 -0.439 0.000 0.863 431 T HN 0.221 nan 8.240 nan 0.000 0.434 432 W N 0.597 121.939 121.300 0.069 0.000 2.335 432 W HA -0.063 4.597 4.660 -0.000 0.000 0.311 432 W C 2.173 178.768 176.519 0.125 0.000 1.213 432 W CA 0.412 57.821 57.345 0.107 0.000 1.274 432 W CB -1.102 28.396 29.460 0.063 0.000 1.148 432 W HN 0.238 nan 8.180 nan 0.000 0.498 433 L N 0.033 121.445 121.223 0.314 0.000 2.042 433 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 433 L C 2.222 179.165 176.870 0.122 0.000 1.076 433 L CA 1.621 56.572 54.840 0.185 0.000 0.749 433 L CB -1.462 40.681 42.059 0.138 0.000 0.893 433 L HN -0.075 nan 8.230 nan 0.000 0.432 434 I N -2.307 118.328 120.570 0.109 0.000 2.500 434 I HA -0.286 3.884 4.170 -0.000 0.000 0.252 434 I C 2.414 178.568 176.117 0.062 0.000 1.142 434 I CA 0.801 62.140 61.300 0.065 0.000 1.451 434 I CB -0.368 37.661 38.000 0.048 0.000 1.093 434 I HN 0.307 nan 8.210 nan 0.000 0.430 435 Y N 2.286 122.597 120.300 0.020 0.000 2.145 435 Y HA -0.322 4.228 4.550 -0.000 0.000 0.286 435 Y C 2.752 178.674 175.900 0.038 0.000 1.145 435 Y CA 2.146 60.253 58.100 0.012 0.000 1.148 435 Y CB -0.131 38.326 38.460 -0.005 0.000 0.981 435 Y HN -0.030 nan 8.280 nan 0.000 0.507 436 K N 0.175 120.567 120.400 -0.013 0.000 2.032 436 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 436 K C 1.546 178.084 176.600 -0.104 0.000 1.048 436 K CA 1.846 58.095 56.287 -0.064 0.000 0.927 436 K CB -0.313 32.239 32.500 0.087 0.000 0.712 436 K HN 0.378 nan 8.250 nan 0.000 0.441 437 N N 0.131 118.804 118.700 -0.046 0.000 2.521 437 N HA -0.064 4.676 4.740 -0.000 0.000 0.188 437 N C 0.834 176.306 175.510 -0.064 0.000 1.146 437 N CA 1.425 54.451 53.050 -0.040 0.000 0.893 437 N CB 0.509 38.993 38.487 -0.005 0.000 0.975 437 N HN 0.473 nan 8.380 nan 0.000 0.451 438 T N -4.114 110.375 114.554 -0.108 0.000 3.043 438 T HA 0.331 4.681 4.350 -0.000 0.000 0.272 438 T C 1.143 175.749 174.700 -0.156 0.000 0.990 438 T CA -0.233 61.808 62.100 -0.100 0.000 0.897 438 T CB 0.572 69.404 68.868 -0.059 0.000 1.111 438 T HN -0.025 nan 8.240 nan 0.000 0.529 439 K N -0.047 120.189 120.400 -0.273 0.000 2.598 439 K HA 0.416 4.736 4.320 -0.000 0.000 0.214 439 K C 0.054 176.490 176.600 -0.274 0.000 1.575 439 K CA -0.032 56.066 56.287 -0.314 0.000 1.042 439 K CB 0.982 33.156 32.500 -0.544 0.000 1.338 439 K HN 0.236 nan 8.250 nan 0.000 0.590 440 L N 0.000 121.057 121.223 -0.277 0.000 0.000 440 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 440 L CA 0.000 54.749 54.840 -0.151 0.000 0.000 440 L CB 0.000 41.983 42.059 -0.126 0.000 0.000 440 L HN 0.000 nan 8.230 nan 0.000 0.000