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 1z9o_1_L DATA FIRST_RESID 473 DATA SEQUENCE EDEFYDALS 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 473 E HA 0.000 nan 4.350 nan 0.000 0.291 473 E C 0.000 176.577 176.600 -0.038 0.000 1.382 473 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 473 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 474 D N 3.257 123.620 120.400 -0.061 0.000 2.417 474 D HA 0.126 4.766 4.640 -0.000 0.000 0.250 474 D C -0.517 175.640 176.300 -0.238 0.000 1.166 474 D CA 0.683 54.555 54.000 -0.213 0.000 0.881 474 D CB 0.578 41.186 40.800 -0.319 0.000 1.164 474 D HN 0.095 nan 8.370 nan 0.000 0.467 475 E N 1.814 121.843 120.200 -0.286 0.000 2.109 475 E HA 0.251 4.601 4.350 -0.000 0.000 0.278 475 E C -0.485 175.798 176.600 -0.529 0.000 0.954 475 E CA -0.573 55.650 56.400 -0.295 0.000 0.779 475 E CB 0.790 30.379 29.700 -0.185 0.000 1.093 475 E HN 0.257 nan 8.360 nan 0.000 0.401 476 F N 2.324 122.055 119.950 -0.365 0.000 2.394 476 F HA 0.313 4.840 4.527 0.000 0.000 0.340 476 F C -0.105 175.348 175.800 -0.578 0.000 1.105 476 F CA -0.360 57.463 58.000 -0.295 0.000 1.124 476 F CB 0.617 39.527 39.000 -0.149 0.000 1.145 476 F HN 0.391 nan 8.300 nan 0.000 0.505 477 Y N 0.769 121.160 120.300 0.152 0.000 2.509 477 Y HA 0.267 4.817 4.550 -0.000 0.000 0.341 477 Y C 0.033 175.989 175.900 0.093 0.000 1.038 477 Y CA -1.389 56.765 58.100 0.090 0.000 1.089 477 Y CB 0.874 39.359 38.460 0.041 0.000 1.241 477 Y HN 0.447 nan 8.280 nan 0.000 0.468 478 D N 1.807 122.325 120.400 0.198 0.000 2.531 478 D HA 0.134 4.774 4.640 -0.000 0.000 0.239 478 D C 0.022 176.400 176.300 0.131 0.000 1.144 478 D CA 0.414 54.491 54.000 0.130 0.000 0.869 478 D CB 0.723 41.583 40.800 0.099 0.000 1.160 478 D HN 0.668 nan 8.370 nan 0.000 0.484 479 A N 2.974 125.856 122.820 0.103 0.000 2.445 479 A HA 0.242 4.562 4.320 -0.000 0.000 0.242 479 A C -0.103 177.516 177.584 0.058 0.000 1.075 479 A CA -0.323 51.763 52.037 0.083 0.000 0.777 479 A CB 0.306 19.348 19.000 0.070 0.000 1.013 479 A HN 0.406 nan 8.150 nan 0.000 0.493 480 L N 1.515 122.766 121.223 0.046 0.000 2.360 480 L HA 0.542 4.882 4.340 -0.000 0.000 0.271 480 L C 1.063 177.948 176.870 0.025 0.000 1.057 480 L CA 0.245 55.104 54.840 0.031 0.000 0.803 480 L CB 1.360 43.433 42.059 0.023 0.000 1.207 480 L HN 0.940 nan 8.230 nan 0.000 0.445 481 S N 0.000 115.712 115.700 0.020 0.000 2.498 481 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 481 S CA 0.000 58.210 58.200 0.016 0.000 1.107 481 S CB 0.000 63.209 63.200 0.015 0.000 0.593 481 S HN 0.000 nan 8.310 nan 0.000 0.517