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 1mxe_1_F DATA FIRST_RESID 294 DATA SEQUENCE IKKNFAKSKW KQAFNATAVV RHMRK 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 294 I HA 0.000 nan 4.170 nan 0.000 0.288 294 I C 0.000 176.092 176.117 -0.041 0.000 1.063 294 I CA 0.000 61.218 61.300 -0.137 0.000 1.566 294 I CB 0.000 37.867 38.000 -0.222 0.000 1.214 295 K N 3.230 123.626 120.400 -0.007 0.000 2.258 295 K HA 0.145 4.465 4.320 -0.000 0.000 0.264 295 K C 0.801 177.461 176.600 0.100 0.000 1.007 295 K CA -0.395 55.921 56.287 0.048 0.000 0.941 295 K CB 1.000 33.535 32.500 0.059 0.000 0.966 295 K HN 0.468 nan 8.250 nan 0.000 0.480 296 K N 2.180 122.628 120.400 0.081 0.000 2.113 296 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 296 K C 1.140 177.811 176.600 0.118 0.000 1.047 296 K CA 1.994 58.336 56.287 0.091 0.000 0.928 296 K CB -0.206 32.331 32.500 0.061 0.000 0.716 296 K HN 0.654 nan 8.250 nan 0.000 0.446 297 N N -0.254 118.515 118.700 0.115 0.000 2.461 297 N HA -0.112 4.627 4.740 -0.000 0.000 0.188 297 N C 1.473 177.062 175.510 0.132 0.000 1.134 297 N CA 0.484 53.597 53.050 0.104 0.000 0.878 297 N CB -0.626 37.906 38.487 0.074 0.000 0.972 297 N HN 0.254 nan 8.380 nan 0.000 0.456 298 F N 1.583 121.553 119.950 0.033 0.000 2.075 298 F HA 0.013 4.540 4.527 -0.000 0.000 0.297 298 F C 2.315 178.142 175.800 0.044 0.000 1.113 298 F CA 1.633 59.649 58.000 0.026 0.000 1.218 298 F CB -0.632 38.374 39.000 0.010 0.000 0.984 298 F HN 0.131 nan 8.300 nan 0.000 0.472 299 A N 0.192 123.045 122.820 0.054 0.000 1.865 299 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 299 A C 2.222 179.855 177.584 0.082 0.000 1.191 299 A CA 2.210 54.257 52.037 0.017 0.000 0.623 299 A CB -0.981 18.166 19.000 0.244 0.000 0.826 299 A HN 0.462 nan 8.150 nan 0.000 0.444 300 K N 0.418 120.876 120.400 0.097 0.000 2.026 300 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 300 K C 2.293 178.919 176.600 0.043 0.000 1.048 300 K CA 2.041 58.385 56.287 0.096 0.000 0.929 300 K CB -0.277 32.251 32.500 0.047 0.000 0.713 300 K HN 0.604 nan 8.250 nan 0.000 0.439 301 S N 0.053 115.729 115.700 -0.040 0.000 2.368 301 S HA -0.133 4.336 4.470 -0.000 0.000 0.225 301 S C 1.992 176.517 174.600 -0.126 0.000 1.030 301 S CA 1.169 59.331 58.200 -0.064 0.000 0.999 301 S CB -0.316 62.846 63.200 -0.062 0.000 0.844 301 S HN 0.170 nan 8.310 nan 0.000 0.459 302 K N 0.781 120.986 120.400 -0.325 0.000 2.062 302 K HA 0.102 4.422 4.320 -0.000 0.000 0.205 302 K C 1.646 178.134 176.600 -0.187 0.000 1.051 302 K CA 1.182 57.229 56.287 -0.400 0.000 0.941 302 K CB -0.667 31.300 32.500 -0.889 0.000 0.719 302 K HN 0.567 nan 8.250 nan 0.000 0.440 303 W N 1.276 122.479 121.300 -0.161 0.000 2.338 303 W HA -0.179 4.481 4.660 0.000 0.000 0.304 303 W C 1.952 178.474 176.519 0.005 0.000 1.212 303 W CA 1.286 58.593 57.345 -0.065 0.000 1.264 303 W CB 0.021 29.441 29.460 -0.068 0.000 1.142 303 W HN 0.042 nan 8.180 nan 0.000 0.512 304 K N -0.104 120.435 120.400 0.232 0.000 2.148 304 K HA -0.214 4.106 4.320 -0.000 0.000 0.204 304 K C 1.972 178.687 176.600 0.192 0.000 1.050 304 K CA 1.264 57.679 56.287 0.213 0.000 0.942 304 K CB -0.419 32.156 32.500 0.125 0.000 0.724 304 K HN 0.269 nan 8.250 nan 0.000 0.446 305 Q N 0.703 120.557 119.800 0.089 0.000 2.050 305 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 305 Q C 2.048 178.081 176.000 0.055 0.000 0.980 305 Q CA 1.584 57.414 55.803 0.045 0.000 0.840 305 Q CB -0.075 28.656 28.738 -0.013 0.000 0.898 305 Q HN 0.324 nan 8.270 nan 0.000 0.424 306 A N 0.304 123.166 122.820 0.070 0.000 1.898 306 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 306 A C 1.831 179.491 177.584 0.127 0.000 1.181 306 A CA 1.246 53.325 52.037 0.071 0.000 0.620 306 A CB -0.973 18.056 19.000 0.049 0.000 0.819 306 A HN 0.608 nan 8.150 nan 0.000 0.442 307 F N 1.788 121.788 119.950 0.082 0.000 2.069 307 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 307 F C 1.982 177.806 175.800 0.041 0.000 1.113 307 F CA 2.174 60.218 58.000 0.074 0.000 1.214 307 F CB -0.422 38.625 39.000 0.078 0.000 0.978 307 F HN 0.210 nan 8.300 nan 0.000 0.474 308 N N 0.897 119.550 118.700 -0.079 0.000 2.205 308 N HA -0.175 4.565 4.740 -0.000 0.000 0.186 308 N C 2.023 177.419 175.510 -0.190 0.000 1.015 308 N CA 1.411 54.342 53.050 -0.200 0.000 0.862 308 N CB -0.827 37.654 38.487 -0.011 0.000 0.986 308 N HN 0.475 nan 8.380 nan 0.000 0.429 309 A N 0.673 123.429 122.820 -0.105 0.000 1.883 309 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 309 A C 2.451 179.967 177.584 -0.113 0.000 1.186 309 A CA 2.474 54.463 52.037 -0.080 0.000 0.624 309 A CB -1.263 17.713 19.000 -0.039 0.000 0.822 309 A HN 0.525 nan 8.150 nan 0.000 0.444 310 T N -2.203 112.260 114.554 -0.152 0.000 2.788 310 T HA 0.053 4.403 4.350 -0.000 0.000 0.268 310 T C 1.899 176.476 174.700 -0.205 0.000 1.044 310 T CA 1.803 63.815 62.100 -0.147 0.000 1.139 310 T CB -0.550 68.248 68.868 -0.116 0.000 0.867 310 T HN 0.583 nan 8.240 nan 0.000 0.454 311 A N 0.885 123.476 122.820 -0.381 0.000 1.930 311 A HA 0.167 4.487 4.320 -0.000 0.000 0.217 311 A C 2.632 180.132 177.584 -0.140 0.000 1.175 311 A CA 1.347 53.181 52.037 -0.337 0.000 0.627 311 A CB -0.960 17.696 19.000 -0.572 0.000 0.815 311 A HN 0.418 nan 8.150 nan 0.000 0.443 312 V N -0.408 119.432 119.914 -0.123 0.000 2.295 312 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 312 V C 2.581 178.681 176.094 0.010 0.000 1.049 312 V CA 2.003 64.284 62.300 -0.032 0.000 1.024 312 V CB -0.687 31.113 31.823 -0.039 0.000 0.648 312 V HN 0.365 nan 8.190 nan 0.000 0.447 313 V N 0.025 119.925 119.914 -0.025 0.000 2.343 313 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 313 V C 2.578 178.666 176.094 -0.009 0.000 1.051 313 V CA 2.429 64.719 62.300 -0.016 0.000 1.036 313 V CB -0.791 31.017 31.823 -0.025 0.000 0.654 313 V HN 0.512 nan 8.190 nan 0.000 0.451 314 R N -0.491 120.001 120.500 -0.013 0.000 2.083 314 R HA -0.261 4.079 4.340 -0.000 0.000 0.237 314 R C 2.404 178.716 176.300 0.020 0.000 1.137 314 R CA 2.445 58.544 56.100 -0.003 0.000 0.951 314 R CB -0.445 29.849 30.300 -0.010 0.000 0.851 314 R HN 0.726 nan 8.270 nan 0.000 0.434 315 H N 0.019 119.061 119.070 -0.047 0.000 2.326 315 H HA -0.011 4.545 4.556 -0.000 0.000 0.301 315 H C 2.016 177.329 175.328 -0.026 0.000 1.081 315 H CA 2.301 58.329 56.048 -0.034 0.000 1.334 315 H CB -0.098 29.641 29.762 -0.037 0.000 1.385 315 H HN 0.154 nan 8.280 nan 0.000 0.504 316 M N -0.519 119.045 119.600 -0.058 0.000 2.296 316 M HA -0.081 4.399 4.480 -0.000 0.000 0.265 316 M C 2.322 178.557 176.300 -0.109 0.000 1.064 316 M CA 1.187 56.425 55.300 -0.104 0.000 1.109 316 M CB 0.045 32.641 32.600 -0.006 0.000 1.396 316 M HN 0.226 nan 8.290 nan 0.000 0.430 317 R N 0.804 121.255 120.500 -0.080 0.000 2.240 317 R HA 0.014 4.353 4.340 -0.000 0.000 0.203 317 R C 1.043 177.297 176.300 -0.076 0.000 1.011 317 R CA 0.186 56.248 56.100 -0.063 0.000 1.007 317 R CB 0.244 30.522 30.300 -0.038 0.000 0.911 317 R HN 0.219 nan 8.270 nan 0.000 0.468 318 K N 0.000 120.335 120.400 -0.108 0.000 0.000 318 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 318 K CA 0.000 56.230 56.287 -0.096 0.000 0.000 318 K CB 0.000 32.428 32.500 -0.119 0.000 0.000 318 K HN 0.000 nan 8.250 nan 0.000 0.000