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_F 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 4.420 4.420 -0.000 0.000 0.216 306 P C 0.000 177.237 177.300 -0.104 0.000 1.155 306 P CA 0.000 63.044 63.100 -0.094 0.000 0.800 306 P CB 0.000 31.629 31.700 -0.118 0.000 0.726 307 K N 2.512 122.856 120.400 -0.094 0.000 2.244 307 K HA 0.415 4.737 4.320 0.002 0.000 0.260 307 K C -1.089 175.471 176.600 -0.067 0.000 0.951 307 K CA -0.551 55.707 56.287 -0.049 0.000 0.826 307 K CB 1.506 34.004 32.500 -0.003 0.000 1.108 307 K HN 0.399 8.649 8.250 -0.000 0.000 0.433 308 Y N 1.362 121.662 120.300 -0.000 0.000 2.411 308 Y HA 0.142 4.692 4.550 -0.000 0.000 0.333 308 Y C 0.443 176.343 175.900 -0.000 0.000 1.186 308 Y CA -0.121 57.979 58.100 -0.000 0.000 1.381 308 Y CB 1.333 39.793 38.460 -0.000 0.000 1.273 308 Y HN 0.253 8.533 8.280 -0.000 0.000 0.546 309 V N 4.005 124.033 119.914 0.190 0.000 2.667 309 V HA 0.474 4.596 4.120 0.002 0.000 0.308 309 V C -0.865 175.288 176.094 0.098 0.000 1.048 309 V CA -0.920 61.443 62.300 0.105 0.000 0.928 309 V CB 1.983 33.843 31.823 0.060 0.000 1.004 309 V HN 0.725 8.915 8.190 -0.000 0.000 0.444 310 K N 2.391 122.826 120.400 0.059 0.000 2.443 310 K HA 0.668 4.990 4.320 0.002 0.000 0.251 310 K C -0.971 175.645 176.600 0.026 0.000 0.972 310 K CA -0.908 55.402 56.287 0.038 0.000 0.833 310 K CB 1.066 33.580 32.500 0.023 0.000 1.317 310 K HN 0.274 8.524 8.250 -0.000 0.000 0.441 311 Q N 1.378 121.189 119.800 0.019 0.000 2.261 311 Q HA 0.300 4.642 4.340 0.002 0.000 0.252 311 Q C -0.597 175.408 176.000 0.009 0.000 0.915 311 Q CA -0.426 55.385 55.803 0.014 0.000 0.915 311 Q CB 0.908 29.652 28.738 0.011 0.000 1.204 311 Q HN 0.606 8.876 8.270 -0.000 0.000 0.421 312 N N 1.250 119.955 118.700 0.008 0.000 2.513 312 N HA 0.109 4.850 4.740 0.002 0.000 0.268 312 N C -0.382 175.130 175.510 0.004 0.000 1.180 312 N CA 0.178 53.232 53.050 0.006 0.000 0.948 312 N CB 0.566 39.056 38.487 0.006 0.000 1.083 312 N HN 0.318 8.698 8.380 -0.000 0.000 0.455 313 T N 2.194 116.749 114.554 0.003 0.000 2.907 313 T HA 0.333 4.684 4.350 0.002 0.000 0.298 313 T C 0.592 175.293 174.700 0.002 0.000 1.017 313 T CA -0.214 61.887 62.100 0.001 0.000 1.118 313 T CB 0.324 69.192 68.868 -0.000 0.000 0.948 313 T HN 0.169 8.409 8.240 -0.000 0.000 0.531 314 L N 2.304 123.527 121.223 0.001 0.000 2.342 314 L HA 0.538 4.880 4.340 0.002 0.000 0.271 314 L C 0.328 177.198 176.870 0.001 0.000 1.008 314 L CA -1.145 53.696 54.840 0.001 0.000 0.818 314 L CB 1.517 43.577 42.059 0.002 0.000 1.296 314 L HN 0.483 8.713 8.230 -0.000 0.000 0.427 315 K N 2.366 122.767 120.400 0.001 0.000 2.350 315 K HA 0.369 4.690 4.320 0.002 0.000 0.279 315 K C -0.399 176.202 176.600 0.000 0.000 1.027 315 K CA -0.465 55.822 56.287 0.001 0.000 0.969 315 K CB 0.644 33.144 32.500 0.001 0.000 0.954 315 K HN 0.486 8.736 8.250 -0.000 0.000 0.474 316 L N 2.816 124.039 121.223 0.000 0.000 2.476 316 L HA 0.091 4.433 4.340 0.002 0.000 0.264 316 L C 0.574 177.444 176.870 0.000 0.000 1.224 316 L CA -0.398 54.442 54.840 0.000 0.000 0.821 316 L CB 0.390 42.449 42.059 -0.000 0.000 1.101 316 L HN 0.797 9.027 8.230 -0.000 0.000 0.488 317 A N 1.602 124.423 122.820 0.000 0.000 2.546 317 A HA 0.353 4.674 4.320 0.002 0.000 0.243 317 A C 0.503 178.087 177.584 0.000 0.000 1.063 317 A CA 0.304 52.341 52.037 0.000 0.000 0.757 317 A CB -0.285 18.715 19.000 0.000 0.000 0.991 317 A HN 0.842 8.992 8.150 -0.000 0.000 0.503 318 T N 0.000 114.554 114.554 0.000 0.000 0.000 318 T HA 0.000 4.351 4.350 0.002 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 8.240 8.240 -0.000 0.000 0.000