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 1kdl_1_A DATA FIRST_RESID 278 DATA SEQUENCE DNFMKDVLRL IEQYVSSHTH AMK 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 278 D HA 0.000 4.677 4.640 0.062 0.000 0.175 278 D C 0.000 176.351 176.300 0.084 0.000 2.045 278 D CA 0.000 54.041 54.000 0.069 0.000 0.868 278 D CB 0.000 40.827 40.800 0.044 0.000 0.688 279 N N 1.002 119.757 118.700 0.092 0.000 2.389 279 N HA 0.101 4.874 4.740 0.056 0.000 0.237 279 N C 0.098 175.693 175.510 0.141 0.000 1.148 279 N CA -0.980 52.120 53.050 0.084 0.000 0.854 279 N CB 0.119 38.643 38.487 0.063 0.000 1.115 279 N HN -0.015 8.417 8.380 0.086 0.000 0.492 280 F N 0.859 120.811 119.950 0.003 0.000 2.456 280 F HA -0.095 4.434 4.527 0.002 0.000 0.298 280 F C 0.455 176.258 175.800 0.005 0.000 1.104 280 F CA 1.165 59.167 58.000 0.003 0.000 1.435 280 F CB 0.596 39.597 39.000 0.001 0.000 1.078 280 F HN -0.241 8.084 8.300 0.234 0.115 0.546 281 M N -1.445 118.068 119.600 -0.146 0.000 2.288 281 M HA -0.222 4.014 4.480 -0.408 0.000 0.266 281 M C 1.809 177.997 176.300 -0.187 0.000 1.072 281 M CA 1.539 56.697 55.300 -0.236 0.000 1.132 281 M CB -0.830 31.712 32.600 -0.096 0.000 1.386 281 M HN -0.149 8.118 8.290 0.004 0.026 0.432 282 K N -0.057 120.285 120.400 -0.098 0.000 2.127 282 K HA -0.414 3.874 4.320 -0.054 0.000 0.208 282 K C 1.933 178.478 176.600 -0.091 0.000 1.047 282 K CA 4.114 60.363 56.287 -0.063 0.000 0.927 282 K CB -0.521 31.967 32.500 -0.019 0.000 0.716 282 K HN 0.088 8.304 8.250 -0.056 0.000 0.450 283 D N -2.430 117.886 120.400 -0.139 0.000 2.123 283 D HA -0.171 4.429 4.640 -0.067 0.000 0.200 283 D C 2.067 178.249 176.300 -0.197 0.000 0.976 283 D CA 2.878 56.795 54.000 -0.139 0.000 0.831 283 D CB -0.543 40.191 40.800 -0.110 0.000 0.974 283 D HN -0.662 7.603 8.370 -0.158 0.011 0.469 284 V N 1.329 121.045 119.914 -0.330 0.000 2.270 284 V HA -0.369 3.627 4.120 -0.206 0.000 0.245 284 V C 1.997 178.018 176.094 -0.123 0.000 1.043 284 V CA 3.999 66.150 62.300 -0.247 0.000 1.014 284 V CB -0.167 31.464 31.823 -0.320 0.000 0.645 284 V HN -0.812 7.009 8.190 -0.469 0.088 0.447 285 L N -1.783 119.374 121.223 -0.109 0.000 2.197 285 L HA -0.435 3.881 4.340 -0.039 0.000 0.215 285 L C 2.091 178.939 176.870 -0.036 0.000 1.095 285 L CA 3.497 58.304 54.840 -0.054 0.000 0.764 285 L CB -0.680 41.351 42.059 -0.046 0.000 0.897 285 L HN 0.955 8.974 8.230 -0.142 0.126 0.436 286 R N -0.622 119.849 120.500 -0.048 0.000 2.055 286 R HA -0.197 4.133 4.340 -0.017 0.000 0.226 286 R C 2.573 178.864 176.300 -0.016 0.000 1.135 286 R CA 2.074 58.158 56.100 -0.027 0.000 0.959 286 R CB -0.758 29.524 30.300 -0.030 0.000 0.854 286 R HN -0.693 7.398 8.270 -0.074 0.135 0.431 287 L N -0.089 121.116 121.223 -0.031 0.000 2.191 287 L HA -0.267 4.073 4.340 -0.000 0.000 0.212 287 L C 2.447 179.338 176.870 0.035 0.000 1.103 287 L CA 2.979 57.813 54.840 -0.011 0.000 0.769 287 L CB -0.414 41.617 42.059 -0.046 0.000 0.908 287 L HN 0.438 8.441 8.230 -0.061 0.190 0.438 288 I N 0.028 120.615 120.570 0.028 0.000 2.163 288 I HA -0.643 3.619 4.170 0.153 0.000 0.240 288 I C 1.614 177.772 176.117 0.068 0.000 1.081 288 I CA 4.448 65.794 61.300 0.076 0.000 1.353 288 I CB -0.178 37.841 38.000 0.032 0.000 1.054 288 I HN 1.020 8.974 8.210 -0.010 0.251 0.407 289 E N -0.166 120.053 120.200 0.031 0.000 2.233 289 E HA -0.358 4.001 4.350 0.015 0.000 0.199 289 E C 1.181 177.803 176.600 0.036 0.000 1.004 289 E CA 3.169 59.583 56.400 0.023 0.000 0.819 289 E CB -0.335 29.372 29.700 0.011 0.000 0.738 289 E HN -0.732 7.637 8.360 0.016 0.000 0.478 290 Q N -2.450 117.384 119.800 0.058 0.000 2.089 290 Q HA -0.200 4.170 4.340 0.049 0.000 0.195 290 Q C 1.727 177.808 176.000 0.134 0.000 0.963 290 Q CA 2.108 57.955 55.803 0.074 0.000 0.834 290 Q CB 0.110 28.889 28.738 0.068 0.000 0.906 290 Q HN -0.695 7.449 8.270 0.057 0.160 0.452 291 Y N 0.068 120.366 120.300 -0.003 0.000 2.153 291 Y HA -0.208 4.347 4.550 0.008 0.000 0.289 291 Y C 2.040 177.956 175.900 0.026 0.000 1.119 291 Y CA 2.872 60.977 58.100 0.008 0.000 1.116 291 Y CB 0.667 39.130 38.460 0.004 0.000 1.004 291 Y HN -0.226 8.104 8.280 0.224 0.084 0.501 292 V N -3.168 116.718 119.914 -0.047 0.000 2.667 292 V HA -0.348 3.593 4.120 -0.298 0.000 0.252 292 V C 1.231 177.275 176.094 -0.085 0.000 1.065 292 V CA 2.560 64.775 62.300 -0.142 0.000 1.083 292 V CB -1.062 30.730 31.823 -0.051 0.000 0.692 292 V HN -0.061 8.082 8.190 0.102 0.108 0.468 293 S N -1.996 113.683 115.700 -0.034 0.000 2.447 293 S HA -0.124 4.338 4.470 -0.013 0.000 0.233 293 S C 1.908 176.490 174.600 -0.030 0.000 1.006 293 S CA 2.008 60.197 58.200 -0.018 0.000 0.957 293 S CB 0.427 63.626 63.200 -0.001 0.000 0.773 293 S HN -0.459 7.829 8.310 -0.006 0.018 0.507 294 S N 1.799 117.467 115.700 -0.053 0.000 2.395 294 S HA -0.169 4.263 4.470 -0.064 0.000 0.225 294 S C 1.340 175.907 174.600 -0.055 0.000 1.027 294 S CA 2.535 60.696 58.200 -0.065 0.000 0.965 294 S CB 0.081 63.246 63.200 -0.057 0.000 0.812 294 S HN -0.613 7.509 8.310 -0.067 0.148 0.482 295 H N 3.522 122.475 119.070 -0.194 0.000 2.713 295 H HA 0.221 4.705 4.556 -0.120 0.000 0.294 295 H C -1.760 173.508 175.328 -0.101 0.000 1.366 295 H CA -1.768 54.183 56.048 -0.162 0.000 1.139 295 H CB -1.567 28.053 29.762 -0.237 0.000 1.487 295 H HN -0.663 7.560 8.280 -0.095 0.000 0.504 296 T N -4.296 110.321 114.554 0.106 0.000 3.566 296 T HA 0.148 4.531 4.350 0.054 0.000 0.330 296 T C -1.377 173.402 174.700 0.131 0.000 0.877 296 T CA -0.499 61.641 62.100 0.067 0.000 1.030 296 T CB 1.311 70.183 68.868 0.007 0.000 1.033 296 T HN -0.744 7.449 8.240 0.067 0.088 0.463 297 H N 4.916 123.998 119.070 0.020 0.000 2.674 297 H HA 0.182 4.742 4.556 0.006 0.000 0.274 297 H C -1.056 174.273 175.328 0.002 0.000 1.121 297 H CA -0.014 56.041 56.048 0.011 0.000 1.132 297 H CB 0.566 30.338 29.762 0.016 0.000 1.606 297 H HN -0.003 8.396 8.280 0.197 0.000 0.558 298 A N 1.167 124.028 122.820 0.068 0.000 2.745 298 A HA 0.149 4.436 4.320 -0.055 0.000 0.301 298 A C -0.535 177.046 177.584 -0.003 0.000 1.188 298 A CA 0.142 52.172 52.037 -0.012 0.000 0.746 298 A CB -0.141 18.846 19.000 -0.022 0.000 1.207 298 A HN -0.173 7.963 8.150 0.084 0.065 0.432 299 M N -1.088 118.511 119.600 -0.001 0.000 2.496 299 M HA 0.167 4.643 4.480 -0.007 0.000 0.330 299 M C -0.092 176.202 176.300 -0.009 0.000 1.133 299 M CA 0.094 55.393 55.300 -0.003 0.000 0.964 299 M CB 0.109 32.714 32.600 0.008 0.000 1.401 299 M HN -0.052 8.236 8.290 -0.002 0.000 0.520 300 K N 0.000 120.390 120.400 -0.017 0.000 2.780 300 K HA 0.000 4.306 4.320 -0.023 0.000 0.191 300 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 300 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 300 K HN 0.000 8.171 8.250 -0.023 0.065 0.543