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 2h4m_1_C DATA FIRST_RESID 267 DATA SEQUENCE NNQSSNFGPM KGGNFGGRSS GPY 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 267 N HA 0.000 nan 4.740 nan 0.000 0.220 267 N C 0.000 175.513 175.510 0.004 0.000 1.280 267 N CA 0.000 53.052 53.050 0.004 0.000 0.885 267 N CB 0.000 38.489 38.487 0.004 0.000 1.341 268 N N 2.191 120.894 118.700 0.004 0.000 2.489 268 N HA 0.538 5.278 4.740 0.000 0.000 0.284 268 N C -1.024 174.490 175.510 0.007 0.000 1.158 268 N CA 0.195 53.248 53.050 0.005 0.000 0.965 268 N CB 1.321 39.810 38.487 0.004 0.000 1.195 268 N HN 0.654 nan 8.380 nan 0.000 0.506 269 Q N -0.588 119.217 119.800 0.008 0.000 2.648 269 Q HA 0.308 4.648 4.340 0.000 0.000 0.300 269 Q C -1.128 174.879 176.000 0.013 0.000 0.954 269 Q CA -0.858 54.951 55.803 0.011 0.000 0.757 269 Q CB 1.627 30.373 28.738 0.013 0.000 1.482 269 Q HN 0.696 nan 8.270 nan 0.000 0.437 270 S N -0.332 115.377 115.700 0.016 0.000 2.565 270 S HA 0.565 5.035 4.470 0.000 0.000 0.290 270 S C -0.088 174.530 174.600 0.031 0.000 1.150 270 S CA -0.538 57.675 58.200 0.021 0.000 1.058 270 S CB 1.548 64.760 63.200 0.020 0.000 1.032 270 S HN 0.598 nan 8.310 nan 0.000 0.510 271 S N 2.025 117.749 115.700 0.041 0.000 2.576 271 S HA 0.298 4.768 4.470 0.000 0.000 0.276 271 S C 0.198 174.847 174.600 0.081 0.000 1.339 271 S CA -0.571 57.667 58.200 0.065 0.000 1.039 271 S CB 0.169 63.414 63.200 0.075 0.000 0.902 271 S HN 0.758 nan 8.310 nan 0.000 0.516 272 N N 1.023 119.778 118.700 0.091 0.000 2.204 272 N HA 0.183 4.923 4.740 0.000 0.000 0.219 272 N C -0.436 175.126 175.510 0.088 0.000 1.151 272 N CA -0.329 52.764 53.050 0.071 0.000 0.867 272 N CB -0.149 38.360 38.487 0.037 0.000 1.043 272 N HN 0.740 nan 8.380 nan 0.000 0.516 273 F N 2.071 122.022 119.950 0.001 0.000 2.635 273 F HA 0.256 4.783 4.527 0.000 0.000 0.379 273 F C 1.067 176.869 175.800 0.002 0.000 1.094 273 F CA 1.209 59.210 58.000 0.002 0.000 1.300 273 F CB 0.079 39.080 39.000 0.002 0.000 1.035 273 F HN 0.248 nan 8.300 nan 0.000 0.581 274 G N 4.955 113.181 108.800 -0.957 0.000 2.408 274 G HA2 0.129 4.089 3.960 0.000 0.000 0.682 274 G HA3 0.129 4.089 3.960 0.000 0.000 0.682 274 G C -3.076 171.600 174.900 -0.372 0.000 1.303 274 G CA -0.794 43.838 45.100 -0.779 0.000 0.966 274 G HN 0.768 nan 8.290 nan 0.000 0.560 275 P HA 0.510 nan 4.420 nan 0.000 0.275 275 P C -0.244 176.998 177.300 -0.098 0.000 1.228 275 P CA -0.312 62.700 63.100 -0.147 0.000 0.786 275 P CB 0.663 32.297 31.700 -0.110 0.000 0.927 276 M N 1.606 121.164 119.600 -0.069 0.000 2.094 276 M HA 0.290 4.770 4.480 0.000 0.000 0.348 276 M C 0.752 177.034 176.300 -0.030 0.000 1.267 276 M CA -0.202 55.071 55.300 -0.045 0.000 1.125 276 M CB 0.482 33.059 32.600 -0.038 0.000 1.527 276 M HN 0.369 nan 8.290 nan 0.000 0.447 277 K N 2.453 122.840 120.400 -0.022 0.000 2.257 277 K HA 0.486 4.806 4.320 0.000 0.000 0.270 277 K C 0.769 177.366 176.600 -0.004 0.000 1.098 277 K CA -0.405 55.880 56.287 -0.004 0.000 0.943 277 K CB 0.049 32.551 32.500 0.004 0.000 1.316 277 K HN 0.933 nan 8.250 nan 0.000 0.447 278 G N 1.411 110.206 108.800 -0.009 0.000 3.414 278 G HA2 0.314 4.274 3.960 0.000 0.000 0.258 278 G HA3 0.314 4.274 3.960 0.000 0.000 0.258 278 G C 0.850 175.723 174.900 -0.046 0.000 1.348 278 G CA 0.199 45.281 45.100 -0.030 0.000 1.319 278 G HN 1.012 nan 8.290 nan 0.000 0.555 279 G N 0.891 109.691 108.800 0.000 0.000 2.595 279 G HA2 -0.012 3.949 3.960 0.000 0.000 0.287 279 G HA3 -0.012 3.949 3.960 0.000 0.000 0.287 279 G C 0.800 175.664 174.900 -0.060 0.000 0.660 279 G CA -0.017 45.110 45.100 0.045 0.000 2.101 279 G HN 0.653 nan 8.290 nan 0.000 0.529 280 N N 0.431 118.955 118.700 -0.293 0.000 2.416 280 N HA 0.161 4.901 4.740 0.000 0.000 0.215 280 N C 0.655 175.855 175.510 -0.517 0.000 1.208 280 N CA -0.137 52.684 53.050 -0.382 0.000 0.834 280 N CB -0.033 38.211 38.487 -0.405 0.000 1.072 280 N HN 0.437 nan 8.380 nan 0.000 0.472 281 F N -0.598 119.346 119.950 -0.009 0.000 2.720 281 F HA 0.397 4.924 4.527 -0.000 0.000 0.301 281 F C 1.707 177.501 175.800 -0.009 0.000 1.103 281 F CA -0.744 57.251 58.000 -0.009 0.000 1.291 281 F CB 0.111 39.106 39.000 -0.008 0.000 1.086 281 F HN 0.119 nan 8.300 nan 0.000 0.592 282 G N 0.675 109.546 108.800 0.119 0.000 2.365 282 G HA2 0.387 4.347 3.960 0.000 0.000 0.249 282 G HA3 0.387 4.347 3.960 0.000 0.000 0.249 282 G C 0.216 175.130 174.900 0.024 0.000 1.288 282 G CA -0.157 44.979 45.100 0.061 0.000 0.887 282 G HN 0.283 nan 8.290 nan 0.000 0.524 283 G N 2.639 111.453 108.800 0.023 0.000 3.205 283 G HA2 0.452 4.412 3.960 0.000 0.000 0.343 283 G HA3 0.452 4.412 3.960 0.000 0.000 0.343 283 G C 0.368 175.266 174.900 -0.004 0.000 1.305 283 G CA -0.661 44.443 45.100 0.006 0.000 1.120 283 G HN 0.617 nan 8.290 nan 0.000 0.472 284 R N 0.736 121.228 120.500 -0.015 0.000 2.707 284 R HA 0.314 4.654 4.340 0.000 0.000 0.270 284 R C 0.952 177.235 176.300 -0.028 0.000 1.083 284 R CA -0.192 55.895 56.100 -0.021 0.000 1.182 284 R CB 0.671 30.955 30.300 -0.027 0.000 1.084 284 R HN 0.463 nan 8.270 nan 0.000 0.528 285 S N 0.435 116.116 115.700 -0.032 0.000 2.515 285 S HA -0.053 4.417 4.470 0.000 0.000 0.285 285 S C 1.470 176.035 174.600 -0.059 0.000 1.265 285 S CA 0.034 58.210 58.200 -0.040 0.000 1.079 285 S CB 0.596 63.772 63.200 -0.040 0.000 0.877 285 S HN 0.695 nan 8.310 nan 0.000 0.493 286 S N 4.811 120.477 115.700 -0.056 0.000 2.387 286 S HA 0.185 4.655 4.470 0.000 0.000 0.230 286 S C 1.315 175.841 174.600 -0.124 0.000 1.035 286 S CA 0.849 59.005 58.200 -0.073 0.000 1.014 286 S CB -1.301 61.868 63.200 -0.050 0.000 0.836 286 S HN 2.052 nan 8.310 nan 0.000 0.466 287 G N 0.782 109.510 108.800 -0.120 0.000 2.362 287 G HA2 0.096 4.056 3.960 0.000 0.000 0.517 287 G HA3 0.096 4.056 3.960 0.000 0.000 0.517 287 G C -2.321 172.495 174.900 -0.141 0.000 1.256 287 G CA -0.363 44.631 45.100 -0.177 0.000 1.027 287 G HN 0.205 nan 8.290 nan 0.000 0.491 288 P HA 0.197 nan 4.420 nan 0.000 0.221 288 P C 0.313 177.670 177.300 0.094 0.000 1.150 288 P CA 1.893 64.994 63.100 0.001 0.000 0.800 288 P CB -0.132 31.633 31.700 0.107 0.000 0.787 289 Y N 0.000 120.298 120.300 -0.003 0.000 2.660 289 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 289 Y CA 0.000 58.098 58.100 -0.003 0.000 1.940 289 Y CB 0.000 38.458 38.460 -0.003 0.000 1.050 289 Y HN 0.000 nan 8.280 nan 0.000 0.758