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 2y0i_1_S DATA FIRST_RESID 540 DATA SEQUENCE SVVEYLLQHG ADVH 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 540 S HA 0.000 nan 4.470 nan 0.000 0.327 540 S C 0.000 174.650 174.600 0.084 0.000 1.055 540 S CA 0.000 58.228 58.200 0.047 0.000 1.107 540 S CB 0.000 63.215 63.200 0.025 0.000 0.593 541 V N 2.776 122.728 119.914 0.063 0.000 2.358 541 V HA -0.078 4.042 4.120 -0.000 0.000 0.246 541 V C 2.385 178.556 176.094 0.127 0.000 1.047 541 V CA 2.228 64.583 62.300 0.092 0.000 1.035 541 V CB -0.725 31.125 31.823 0.045 0.000 0.658 541 V HN 0.490 nan 8.190 nan 0.000 0.452 542 V N -0.141 119.819 119.914 0.077 0.000 2.295 542 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 542 V C 2.461 178.590 176.094 0.057 0.000 1.049 542 V CA 1.932 64.268 62.300 0.059 0.000 1.024 542 V CB -0.752 31.093 31.823 0.037 0.000 0.648 542 V HN 0.578 nan 8.190 nan 0.000 0.447 543 E N -0.739 119.496 120.200 0.059 0.000 2.160 543 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 543 E C 2.090 178.717 176.600 0.045 0.000 0.991 543 E CA 1.720 58.144 56.400 0.041 0.000 0.810 543 E CB -0.234 29.492 29.700 0.043 0.000 0.742 543 E HN 0.767 nan 8.360 nan 0.000 0.466 544 Y N 1.148 121.441 120.300 -0.011 0.000 2.184 544 Y HA -0.108 4.442 4.550 0.000 0.000 0.290 544 Y C 2.015 177.911 175.900 -0.008 0.000 1.129 544 Y CA 1.189 59.282 58.100 -0.012 0.000 1.144 544 Y CB -0.122 38.334 38.460 -0.008 0.000 0.995 544 Y HN -0.082 nan 8.280 nan 0.000 0.513 545 L N -0.332 120.899 121.223 0.012 0.000 2.478 545 L HA -0.110 4.230 4.340 -0.000 0.000 0.223 545 L C 1.828 178.663 176.870 -0.059 0.000 1.140 545 L CA 0.529 55.347 54.840 -0.036 0.000 0.842 545 L CB -0.250 41.846 42.059 0.061 0.000 0.953 545 L HN 0.307 nan 8.230 nan 0.000 0.452 546 L N -0.590 120.602 121.223 -0.051 0.000 2.416 546 L HA 0.006 4.346 4.340 -0.000 0.000 0.216 546 L C 1.388 178.221 176.870 -0.062 0.000 1.098 546 L CA -0.078 54.747 54.840 -0.024 0.000 0.840 546 L CB -0.077 41.981 42.059 -0.002 0.000 0.981 546 L HN 0.379 nan 8.230 nan 0.000 0.462 547 Q N 1.340 121.043 119.800 -0.162 0.000 2.428 547 Q HA 0.068 4.408 4.340 -0.000 0.000 0.276 547 Q C -0.799 175.085 176.000 -0.193 0.000 1.059 547 Q CA 0.061 55.709 55.803 -0.260 0.000 0.923 547 Q CB 0.360 28.932 28.738 -0.276 0.000 1.283 547 Q HN 0.361 nan 8.270 nan 0.000 0.447 548 H N -0.994 118.028 119.070 -0.081 0.000 3.016 548 H HA 0.645 5.201 4.556 -0.000 0.000 0.362 548 H C -0.317 174.982 175.328 -0.050 0.000 1.233 548 H CA -0.512 55.498 56.048 -0.065 0.000 1.124 548 H CB 0.786 30.520 29.762 -0.047 0.000 1.850 548 H HN 0.798 nan 8.280 nan 0.000 0.549 549 G N -0.460 108.435 108.800 0.160 0.000 2.489 549 G HA2 0.469 4.428 3.960 -0.000 0.000 0.271 549 G HA3 0.469 4.428 3.960 -0.000 0.000 0.271 549 G C -0.172 174.825 174.900 0.161 0.000 1.427 549 G CA -0.518 44.645 45.100 0.106 0.000 1.057 549 G HN 1.189 nan 8.290 nan 0.000 0.532 550 A N -0.426 122.443 122.820 0.081 0.000 2.663 550 A HA 0.389 4.709 4.320 -0.000 0.000 0.273 550 A C -0.079 177.523 177.584 0.029 0.000 0.932 550 A CA -0.325 51.747 52.037 0.057 0.000 1.055 550 A CB 0.172 19.206 19.000 0.057 0.000 1.206 550 A HN 0.443 nan 8.150 nan 0.000 0.485 551 D N 1.253 121.668 120.400 0.026 0.000 2.424 551 D HA 0.366 5.006 4.640 -0.000 0.000 0.244 551 D C 0.544 176.859 176.300 0.026 0.000 1.134 551 D CA 0.922 54.939 54.000 0.029 0.000 0.881 551 D CB 1.868 42.688 40.800 0.033 0.000 1.191 551 D HN 0.458 nan 8.370 nan 0.000 0.445 552 V N 0.113 120.057 119.914 0.049 0.000 3.084 552 V HA 0.456 4.576 4.120 -0.000 0.000 0.311 552 V C -0.129 176.072 176.094 0.178 0.000 1.311 552 V CA -0.901 61.433 62.300 0.056 0.000 1.062 552 V CB 1.493 33.332 31.823 0.026 0.000 1.113 552 V HN 0.425 nan 8.190 nan 0.000 0.468 553 H N 0.000 119.066 119.070 -0.006 0.000 2.539 553 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 553 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 553 H CB 0.000 29.759 29.762 -0.006 0.000 1.292 553 H HN 0.000 nan 8.280 nan 0.000 0.496