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 2b0s_1_P DATA FIRST_RESID 303 DATA SEQUENCE KRKRIHIXXG PGRAFYTT 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 303 K HA 0.000 nan 4.320 nan 0.000 0.191 303 K C 0.000 176.604 176.600 0.006 0.000 0.988 303 K CA 0.000 56.291 56.287 0.006 0.000 0.838 303 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 304 R N 1.212 121.710 120.500 -0.003 0.000 2.609 304 R HA 0.156 4.496 4.340 -0.000 0.000 0.326 304 R C 0.914 177.196 176.300 -0.030 0.000 1.090 304 R CA 0.013 56.110 56.100 -0.005 0.000 1.072 304 R CB 0.286 30.587 30.300 0.003 0.000 1.330 304 R HN 0.508 nan 8.270 nan 0.000 0.572 305 K N 1.008 121.386 120.400 -0.036 0.000 2.167 305 K HA 0.009 4.329 4.320 -0.000 0.000 0.203 305 K C 0.845 177.423 176.600 -0.037 0.000 1.052 305 K CA 0.380 56.626 56.287 -0.068 0.000 0.956 305 K CB 0.290 32.751 32.500 -0.065 0.000 0.735 305 K HN -0.027 nan 8.250 nan 0.000 0.451 306 R N 1.822 122.312 120.500 -0.017 0.000 2.502 306 R HA 0.003 4.343 4.340 -0.000 0.000 0.292 306 R C -0.778 175.446 176.300 -0.127 0.000 0.998 306 R CA 0.243 56.318 56.100 -0.043 0.000 1.056 306 R CB 0.182 30.396 30.300 -0.144 0.000 0.939 306 R HN 0.143 nan 8.270 nan 0.000 0.411 307 I N 5.222 125.797 120.570 0.008 0.000 2.330 307 I HA 0.140 4.310 4.170 -0.000 0.000 0.289 307 I C -0.371 175.736 176.117 -0.017 0.000 1.001 307 I CA -0.739 60.582 61.300 0.034 0.000 1.193 307 I CB 1.425 39.555 38.000 0.216 0.000 1.345 307 I HN 0.646 nan 8.210 nan 0.000 0.461 308 H N 6.614 125.745 119.070 0.101 0.000 2.911 308 H HA 0.322 4.878 4.556 -0.000 0.000 0.273 308 H C 0.337 175.710 175.328 0.075 0.000 1.157 308 H CA -0.574 55.511 56.048 0.062 0.000 1.402 308 H CB 0.433 30.217 29.762 0.037 0.000 1.463 308 H HN 0.512 nan 8.280 nan 0.000 0.475 313 P HA 0.335 nan 4.420 nan 0.000 0.262 313 P C 0.996 178.287 177.300 -0.014 0.000 1.199 313 P CA 1.772 64.863 63.100 -0.015 0.000 0.763 313 P CB 0.819 32.510 31.700 -0.014 0.000 0.790 314 G N 2.809 111.599 108.800 -0.018 0.000 2.184 314 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.264 314 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.264 314 G C 0.131 175.016 174.900 -0.024 0.000 0.975 314 G CA -0.257 44.832 45.100 -0.017 0.000 0.642 314 G HN 0.591 nan 8.290 nan 0.000 0.536 315 R N 0.028 120.515 120.500 -0.021 0.000 2.534 315 R HA 0.749 5.089 4.340 -0.000 0.000 0.301 315 R C -0.298 175.954 176.300 -0.080 0.000 0.961 315 R CA 0.130 56.176 56.100 -0.090 0.000 0.871 315 R CB 2.129 32.370 30.300 -0.099 0.000 1.170 315 R HN 0.753 nan 8.270 nan 0.000 0.446 316 A N 3.070 125.756 122.820 -0.223 0.000 2.549 316 A HA 0.763 5.083 4.320 -0.000 0.000 0.297 316 A C -1.544 175.769 177.584 -0.452 0.000 1.061 316 A CA -0.631 51.289 52.037 -0.196 0.000 0.690 316 A CB 1.123 20.083 19.000 -0.067 0.000 1.287 316 A HN 0.524 nan 8.150 nan 0.000 0.402 317 F N -0.559 119.362 119.950 -0.049 0.000 2.594 317 F HA 0.612 5.139 4.527 -0.000 0.000 0.335 317 F C 0.098 175.871 175.800 -0.046 0.000 1.058 317 F CA -0.133 57.783 58.000 -0.140 0.000 0.981 317 F CB 0.804 39.653 39.000 -0.251 0.000 1.289 317 F HN 0.626 nan 8.300 nan 0.000 0.490 318 Y N -1.005 119.400 120.300 0.174 0.000 3.589 318 Y HA -0.268 4.282 4.550 0.000 0.000 0.218 318 Y C 1.681 177.589 175.900 0.014 0.000 1.234 318 Y CA 0.667 58.807 58.100 0.068 0.000 1.576 318 Y CB -2.456 36.030 38.460 0.042 0.000 1.487 318 Y HN 0.654 nan 8.280 nan 0.000 0.616 319 T N -5.511 109.086 114.554 0.071 0.000 3.055 319 T HA 0.002 4.352 4.350 -0.000 0.000 0.265 319 T C 1.108 175.828 174.700 0.033 0.000 1.111 319 T CA 0.778 62.892 62.100 0.024 0.000 1.118 319 T CB -0.105 68.749 68.868 -0.023 0.000 0.909 319 T HN 0.374 nan 8.240 nan 0.000 0.501 320 T N 0.000 114.582 114.554 0.047 0.000 0.000 320 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 320 T CA 0.000 62.124 62.100 0.041 0.000 0.000 320 T CB 0.000 68.901 68.868 0.055 0.000 0.000 320 T HN 0.000 nan 8.240 nan 0.000 0.000