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 1h6w_1_B DATA FIRST_RESID 518 DATA SEQUENCE SLNYIIKVKE 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 518 S HA 0.000 nan 4.470 nan 0.000 0.327 518 S C 0.000 174.574 174.600 -0.043 0.000 1.055 518 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 518 S CB 0.000 63.185 63.200 -0.026 0.000 0.593 519 L N 2.934 124.118 121.223 -0.066 0.000 2.421 519 L HA 0.600 4.940 4.340 0.000 0.000 0.263 519 L C 0.426 177.223 176.870 -0.122 0.000 1.122 519 L CA 0.119 54.897 54.840 -0.104 0.000 0.804 519 L CB 0.151 42.120 42.059 -0.149 0.000 1.150 519 L HN 0.188 nan 8.230 nan 0.000 0.457 520 N N 0.059 118.675 118.700 -0.140 0.000 2.321 520 N HA 0.348 5.088 4.740 0.000 0.000 0.290 520 N C -1.355 174.045 175.510 -0.185 0.000 1.212 520 N CA -0.486 52.498 53.050 -0.109 0.000 0.767 520 N CB 1.891 40.364 38.487 -0.023 0.000 1.494 520 N HN 0.289 nan 8.380 nan 0.000 0.479 521 Y N 0.898 121.198 120.300 -0.000 0.000 2.301 521 Y HA 0.470 5.020 4.550 -0.000 0.000 0.325 521 Y C 0.749 176.649 175.900 -0.000 0.000 1.203 521 Y CA -0.462 57.638 58.100 -0.000 0.000 1.255 521 Y CB 0.809 39.269 38.460 -0.000 0.000 1.232 521 Y HN 0.309 nan 8.280 nan 0.000 0.501 522 I N 1.696 122.364 120.570 0.164 0.000 2.730 522 I HA 0.683 4.853 4.170 0.000 0.000 0.298 522 I C -1.449 174.717 176.117 0.081 0.000 1.089 522 I CA -1.108 60.247 61.300 0.091 0.000 1.041 522 I CB 2.568 40.597 38.000 0.049 0.000 1.235 522 I HN 0.589 nan 8.210 nan 0.000 0.423 523 I N 3.318 123.919 120.570 0.052 0.000 2.569 523 I HA 0.430 4.600 4.170 0.000 0.000 0.296 523 I C -0.578 175.554 176.117 0.025 0.000 1.028 523 I CA -0.779 60.542 61.300 0.036 0.000 1.082 523 I CB 1.842 39.857 38.000 0.024 0.000 1.264 523 I HN 0.727 nan 8.210 nan 0.000 0.429 524 K N 5.971 126.384 120.400 0.021 0.000 2.316 524 K HA 0.255 4.575 4.320 0.000 0.000 0.289 524 K C 0.484 177.091 176.600 0.011 0.000 1.070 524 K CA -0.220 56.076 56.287 0.015 0.000 0.928 524 K CB 0.925 33.433 32.500 0.014 0.000 1.039 524 K HN 0.594 nan 8.250 nan 0.000 0.480 525 V N 1.377 121.297 119.914 0.010 0.000 3.621 525 V HA 0.197 4.317 4.120 0.000 0.000 0.263 525 V C -0.097 176.000 176.094 0.006 0.000 1.272 525 V CA 0.283 62.588 62.300 0.007 0.000 1.080 525 V CB -0.697 31.131 31.823 0.007 0.000 0.816 525 V HN 0.770 nan 8.190 nan 0.000 0.451 526 K N -0.364 120.040 120.400 0.006 0.000 2.575 526 K HA 0.539 4.859 4.320 0.000 0.000 0.279 526 K C -1.047 175.556 176.600 0.005 0.000 0.969 526 K CA -0.786 55.504 56.287 0.005 0.000 0.868 526 K CB 1.832 34.334 32.500 0.004 0.000 1.457 526 K HN 0.193 nan 8.250 nan 0.000 0.426 527 E N 0.000 120.202 120.200 0.004 0.000 2.725 527 E HA 0.000 4.350 4.350 0.000 0.000 0.291 527 E CA 0.000 56.402 56.400 0.004 0.000 0.976 527 E CB 0.000 29.702 29.700 0.003 0.000 0.812 527 E HN 0.000 nan 8.360 nan 0.000 0.440