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 3kl8_1_F DATA FIRST_RESID 281 DATA SEQUENCE KRPPKLGQIG RSKRVVI 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 281 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 281 K C 0.000 176.600 176.600 -0.000 0.000 0.988 281 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 281 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 282 R N 2.294 122.794 120.500 -0.000 0.000 2.538 282 R HA 0.402 4.742 4.340 -0.000 0.000 0.292 282 R C -2.948 173.352 176.300 -0.000 0.000 1.008 282 R CA -1.384 54.716 56.100 -0.000 0.000 0.896 282 R CB 1.615 31.915 30.300 -0.000 0.000 1.187 282 R HN -0.135 8.135 8.270 -0.000 0.000 0.440 283 P HA 0.348 4.768 4.420 -0.000 0.000 0.276 283 P C -2.546 174.754 177.300 -0.000 0.000 1.252 283 P CA -1.105 61.995 63.100 -0.000 0.000 0.802 283 P CB 0.194 31.894 31.700 -0.000 0.000 1.035 284 P HA 0.182 4.602 4.420 -0.000 0.000 0.274 284 P C -0.471 176.829 177.300 -0.000 0.000 1.231 284 P CA -0.249 62.851 63.100 -0.000 0.000 0.790 284 P CB 0.533 32.233 31.700 -0.000 0.000 0.951 285 K N 1.205 121.605 120.400 -0.000 0.000 2.355 285 K HA 0.033 4.353 4.320 -0.000 0.000 0.270 285 K C 1.157 177.757 176.600 -0.000 0.000 1.003 285 K CA -0.435 55.852 56.287 -0.000 0.000 0.957 285 K CB 0.323 32.824 32.500 -0.000 0.000 0.939 285 K HN 0.358 8.608 8.250 -0.000 0.000 0.482 286 L N 3.350 124.573 121.223 -0.000 0.000 2.189 286 L HA -0.176 4.164 4.340 -0.000 0.000 0.214 286 L C 1.857 178.727 176.870 -0.000 0.000 1.097 286 L CA 2.241 57.081 54.840 -0.000 0.000 0.764 286 L CB -0.656 41.403 42.059 -0.000 0.000 0.900 286 L HN 0.926 9.156 8.230 -0.000 0.000 0.436 287 G N -1.517 107.283 108.800 -0.000 0.000 2.404 287 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.215 287 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.215 287 G C 1.442 176.342 174.900 -0.000 0.000 1.174 287 G CA 0.695 45.795 45.100 -0.000 0.000 0.780 287 G HN 0.531 8.821 8.290 -0.000 0.000 0.537 288 Q N -0.010 119.790 119.800 -0.000 0.000 2.170 288 Q HA -0.064 4.276 4.340 -0.000 0.000 0.203 288 Q C 2.584 178.584 176.000 -0.000 0.000 0.976 288 Q CA 1.467 57.270 55.803 -0.000 0.000 0.858 288 Q CB -0.300 28.438 28.738 -0.000 0.000 0.907 288 Q HN 0.828 9.098 8.270 -0.000 0.000 0.433 289 I N -3.737 116.833 120.570 -0.000 0.000 2.500 289 I HA 0.217 4.387 4.170 -0.000 0.000 0.252 289 I C 1.140 177.257 176.117 -0.000 0.000 1.142 289 I CA 0.834 62.134 61.300 -0.000 0.000 1.451 289 I CB -0.243 37.757 38.000 -0.000 0.000 1.093 289 I HN 0.147 8.357 8.210 -0.000 0.000 0.430 290 G N 1.578 110.378 108.800 -0.000 0.000 2.466 290 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.316 290 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.316 290 G C -0.721 174.179 174.900 -0.000 0.000 1.270 290 G CA -0.601 44.499 45.100 -0.000 0.000 0.982 290 G HN 0.433 8.723 8.290 -0.000 0.000 0.506 291 R N 0.839 121.339 120.500 -0.000 0.000 2.352 291 R HA 0.615 4.955 4.340 -0.000 0.000 0.304 291 R C 0.968 177.268 176.300 -0.000 0.000 1.104 291 R CA 0.335 56.435 56.100 -0.000 0.000 0.991 291 R CB 1.134 31.434 30.300 -0.000 0.000 1.140 291 R HN 1.997 10.267 8.270 -0.000 0.000 0.540 292 S N 1.492 117.192 115.700 -0.000 0.000 3.736 292 S HA -0.405 4.065 4.470 -0.000 0.000 0.627 292 S C 0.753 175.353 174.600 -0.000 0.000 2.426 292 S CA 1.446 59.646 58.200 -0.000 0.000 4.022 292 S CB -0.457 62.743 63.200 -0.000 0.000 0.237 292 S HN 0.816 9.126 8.310 -0.000 0.000 0.967 293 K N 0.165 120.565 120.400 -0.000 0.000 2.619 293 K HA 0.129 4.449 4.320 -0.000 0.000 0.218 293 K C -0.085 176.515 176.600 -0.000 0.000 2.664 293 K CA 0.736 57.023 56.287 -0.000 0.000 1.426 293 K CB -0.391 32.109 32.500 -0.000 0.000 2.917 293 K HN 1.347 9.597 8.250 -0.000 0.000 0.403 294 R N 0.436 120.936 120.500 -0.000 0.000 5.568 294 R HA -0.023 4.317 4.340 -0.000 0.000 0.210 294 R C -2.130 174.170 176.300 -0.000 0.000 0.784 294 R CA 0.575 56.675 56.100 -0.000 0.000 1.163 294 R CB -0.755 29.545 30.300 -0.000 0.000 1.455 294 R HN 0.196 8.466 8.270 -0.000 0.000 0.593 295 V N 4.266 124.180 119.914 -0.000 0.000 2.852 295 V HA 0.524 4.644 4.120 -0.000 0.000 0.300 295 V C -0.666 175.428 176.094 -0.000 0.000 1.205 295 V CA -0.871 61.429 62.300 -0.000 0.000 0.940 295 V CB 2.061 33.884 31.823 -0.000 0.000 1.047 295 V HN 0.525 8.715 8.190 -0.000 0.000 0.429 296 V N 5.545 125.459 119.914 -0.000 0.000 3.103 296 V HA 0.617 4.737 4.120 -0.000 0.000 0.311 296 V C -1.321 174.773 176.094 -0.000 0.000 1.322 296 V CA -0.923 61.377 62.300 -0.000 0.000 1.063 296 V CB 3.075 34.898 31.823 -0.000 0.000 1.090 296 V HN 0.379 8.569 8.190 -0.000 0.000 0.462 297 I N 0.000 120.570 120.570 -0.000 0.000 0.000 297 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 297 I CA 0.000 61.300 61.300 -0.000 0.000 0.000 297 I CB 0.000 38.000 38.000 -0.000 0.000 0.000 297 I HN 0.000 8.210 8.210 -0.000 0.000 0.000