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 1i8k_1_C DATA FIRST_RESID 501 DATA SEQUENCE KKGNYVVTDH 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 501 K HA 0.000 nan 4.320 nan 0.000 0.191 501 K C 0.000 176.542 176.600 -0.097 0.000 0.988 501 K CA 0.000 56.269 56.287 -0.031 0.000 0.838 501 K CB 0.000 32.504 32.500 0.006 0.000 1.064 502 K N 2.831 123.109 120.400 -0.204 0.000 2.639 502 K HA 0.535 4.856 4.320 0.001 0.000 0.279 502 K C 0.201 176.577 176.600 -0.374 0.000 0.976 502 K CA 0.243 56.391 56.287 -0.233 0.000 0.861 502 K CB 0.850 33.217 32.500 -0.222 0.000 1.436 502 K HN 0.968 nan 8.250 nan 0.000 0.400 503 G N 3.287 111.941 108.800 -0.243 0.000 2.591 503 G HA2 -0.385 3.576 3.960 0.001 0.000 0.298 503 G HA3 -0.385 3.576 3.960 0.001 0.000 0.298 503 G C -0.009 174.802 174.900 -0.149 0.000 1.195 503 G CA 0.760 45.737 45.100 -0.205 0.000 0.989 503 G HN 1.130 nan 8.290 nan 0.000 0.551 504 N N 0.375 119.019 118.700 -0.094 0.000 2.338 504 N HA 0.420 5.161 4.740 0.001 0.000 0.251 504 N C -0.214 175.374 175.510 0.130 0.000 1.199 504 N CA 0.571 53.636 53.050 0.024 0.000 0.879 504 N CB 0.147 38.677 38.487 0.072 0.000 1.159 504 N HN 1.235 nan 8.380 nan 0.000 0.514 505 Y N -2.562 117.743 120.300 0.008 0.000 2.597 505 Y HA 0.710 5.261 4.550 0.001 0.000 0.340 505 Y C -1.131 174.776 175.900 0.011 0.000 1.097 505 Y CA -1.801 56.303 58.100 0.008 0.000 1.037 505 Y CB 0.844 39.307 38.460 0.005 0.000 1.305 505 Y HN -0.106 nan 8.280 nan 0.000 0.463 506 V N 2.845 122.913 119.914 0.257 0.000 2.513 506 V HA 0.677 4.798 4.120 0.001 0.000 0.299 506 V C -0.228 175.989 176.094 0.205 0.000 1.035 506 V CA 0.238 62.639 62.300 0.168 0.000 0.889 506 V CB 1.349 33.225 31.823 0.089 0.000 0.988 506 V HN 1.446 nan 8.190 nan 0.000 0.440 507 V N 3.549 123.566 119.914 0.171 0.000 3.307 507 V HA 0.393 4.513 4.120 0.001 0.000 0.244 507 V C 0.827 176.938 176.094 0.029 0.000 1.196 507 V CA 1.318 63.685 62.300 0.112 0.000 1.132 507 V CB 0.438 32.346 31.823 0.142 0.000 0.875 507 V HN 0.903 nan 8.190 nan 0.000 0.468 508 T N 2.834 117.388 114.554 0.001 0.000 2.743 508 T HA 0.411 4.761 4.350 0.001 0.000 0.292 508 T C -0.720 173.796 174.700 -0.308 0.000 0.972 508 T CA -0.226 61.808 62.100 -0.110 0.000 0.967 508 T CB 0.857 69.688 68.868 -0.062 0.000 0.926 508 T HN 0.440 nan 8.240 nan 0.000 0.459 509 D N 2.515 122.725 120.400 -0.317 0.000 2.344 509 D HA 0.278 4.918 4.640 0.001 0.000 0.244 509 D C 0.363 176.222 176.300 -0.734 0.000 1.134 509 D CA 0.049 53.835 54.000 -0.357 0.000 0.930 509 D CB 0.760 41.466 40.800 -0.156 0.000 1.175 509 D HN 0.551 nan 8.370 nan 0.000 0.437 510 H N 0.000 119.076 119.070 0.011 0.000 2.539 510 H HA 0.000 4.556 4.556 0.001 0.000 0.296 510 H CA 0.000 56.053 56.048 0.008 0.000 1.023 510 H CB 0.000 29.765 29.762 0.006 0.000 1.292 510 H HN 0.000 nan 8.280 nan 0.000 0.496