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 2icw_1_C DATA FIRST_RESID 306 DATA SEQUENCE PKYVKQNTLK LAT 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 306 P HA 0.000 nan 4.420 nan 0.000 0.216 306 P C 0.000 177.248 177.300 -0.086 0.000 1.155 306 P CA 0.000 63.051 63.100 -0.081 0.000 0.800 306 P CB 0.000 31.637 31.700 -0.105 0.000 0.726 307 K N 1.956 122.310 120.400 -0.076 0.000 2.221 307 K HA 0.450 4.771 4.320 0.003 0.000 0.258 307 K C -0.938 175.635 176.600 -0.045 0.000 0.944 307 K CA -0.610 55.660 56.287 -0.028 0.000 0.823 307 K CB 1.450 33.956 32.500 0.011 0.000 1.113 307 K HN 0.344 nan 8.250 nan 0.000 0.431 308 Y N 1.032 121.332 120.300 -0.000 0.000 2.411 308 Y HA 0.155 4.705 4.550 -0.000 0.000 0.333 308 Y C 0.503 176.403 175.900 -0.000 0.000 1.186 308 Y CA -0.091 58.009 58.100 -0.000 0.000 1.381 308 Y CB 1.294 39.754 38.460 -0.000 0.000 1.273 308 Y HN 0.248 nan 8.280 nan 0.000 0.546 309 V N 3.934 123.952 119.914 0.172 0.000 2.667 309 V HA 0.486 4.608 4.120 0.003 0.000 0.308 309 V C -0.792 175.359 176.094 0.094 0.000 1.048 309 V CA -0.934 61.425 62.300 0.097 0.000 0.928 309 V CB 1.949 33.804 31.823 0.053 0.000 1.004 309 V HN 0.733 nan 8.190 nan 0.000 0.444 310 K N 2.477 122.911 120.400 0.058 0.000 2.400 310 K HA 0.656 4.978 4.320 0.003 0.000 0.246 310 K C -0.931 175.686 176.600 0.027 0.000 0.995 310 K CA -0.883 55.428 56.287 0.040 0.000 0.840 310 K CB 1.075 33.590 32.500 0.026 0.000 1.293 310 K HN 0.293 nan 8.250 nan 0.000 0.445 311 Q N 1.343 121.155 119.800 0.020 0.000 2.259 311 Q HA 0.298 4.639 4.340 0.003 0.000 0.249 311 Q C -0.592 175.414 176.000 0.011 0.000 0.914 311 Q CA -0.453 55.359 55.803 0.015 0.000 0.904 311 Q CB 0.948 29.694 28.738 0.013 0.000 1.213 311 Q HN 0.605 nan 8.270 nan 0.000 0.428 312 N N 1.261 119.967 118.700 0.009 0.000 2.513 312 N HA 0.106 4.848 4.740 0.003 0.000 0.268 312 N C -0.368 175.145 175.510 0.005 0.000 1.180 312 N CA 0.188 53.242 53.050 0.007 0.000 0.948 312 N CB 0.610 39.101 38.487 0.006 0.000 1.083 312 N HN 0.320 nan 8.380 nan 0.000 0.455 313 T N 2.247 116.803 114.554 0.003 0.000 2.919 313 T HA 0.311 4.662 4.350 0.003 0.000 0.302 313 T C 0.575 175.276 174.700 0.002 0.000 1.031 313 T CA -0.159 61.942 62.100 0.002 0.000 1.127 313 T CB 0.305 69.173 68.868 0.001 0.000 0.952 313 T HN 0.160 nan 8.240 nan 0.000 0.540 314 L N 2.536 123.760 121.223 0.002 0.000 2.334 314 L HA 0.533 4.875 4.340 0.003 0.000 0.276 314 L C 0.326 177.197 176.870 0.001 0.000 1.014 314 L CA -1.126 53.715 54.840 0.002 0.000 0.815 314 L CB 1.568 43.628 42.059 0.002 0.000 1.268 314 L HN 0.492 nan 8.230 nan 0.000 0.428 315 K N 2.569 122.970 120.400 0.001 0.000 2.350 315 K HA 0.385 4.707 4.320 0.003 0.000 0.279 315 K C -0.462 176.138 176.600 0.001 0.000 1.027 315 K CA -0.487 55.800 56.287 0.001 0.000 0.969 315 K CB 0.654 33.155 32.500 0.001 0.000 0.954 315 K HN 0.475 nan 8.250 nan 0.000 0.474 316 L N 2.847 124.071 121.223 0.000 0.000 2.476 316 L HA 0.123 4.464 4.340 0.003 0.000 0.264 316 L C 0.593 177.464 176.870 0.000 0.000 1.224 316 L CA -0.440 54.401 54.840 0.000 0.000 0.821 316 L CB 0.346 42.405 42.059 0.000 0.000 1.101 316 L HN 0.784 nan 8.230 nan 0.000 0.488 317 A N 1.455 124.275 122.820 0.000 0.000 2.546 317 A HA 0.382 4.703 4.320 0.003 0.000 0.243 317 A C 0.502 178.086 177.584 0.000 0.000 1.063 317 A CA 0.302 52.339 52.037 0.000 0.000 0.757 317 A CB -0.346 18.654 19.000 0.000 0.000 0.991 317 A HN 0.838 nan 8.150 nan 0.000 0.503 318 T N 0.000 114.554 114.554 0.000 0.000 0.000 318 T HA 0.000 4.352 4.350 0.003 0.000 0.000 318 T CA 0.000 62.100 62.100 0.000 0.000 0.000 318 T CB 0.000 68.868 68.868 0.000 0.000 0.000 318 T HN 0.000 nan 8.240 nan 0.000 0.000