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_E 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 0.000 176.094 176.117 -0.038 0.000 1.063 294 I CA 0.000 61.219 61.300 -0.135 0.000 1.566 294 I CB 0.000 37.867 38.000 -0.221 0.000 1.214 295 K N 3.366 123.764 120.400 -0.003 0.000 2.258 295 K HA 0.151 4.470 4.320 -0.001 0.000 0.264 295 K C 0.794 177.455 176.600 0.102 0.000 1.007 295 K CA -0.393 55.925 56.287 0.051 0.000 0.941 295 K CB 0.995 33.531 32.500 0.059 0.000 0.966 295 K HN 0.464 nan 8.250 nan 0.000 0.480 296 K N 2.045 122.494 120.400 0.081 0.000 2.211 296 K HA -0.188 4.131 4.320 -0.001 0.000 0.204 296 K C 1.057 177.727 176.600 0.116 0.000 1.047 296 K CA 1.796 58.137 56.287 0.091 0.000 0.935 296 K CB -0.102 32.434 32.500 0.060 0.000 0.728 296 K HN 0.623 nan 8.250 nan 0.000 0.452 297 N N -0.418 118.351 118.700 0.115 0.000 2.398 297 N HA -0.099 4.640 4.740 -0.001 0.000 0.188 297 N C 1.388 176.978 175.510 0.133 0.000 1.122 297 N CA 0.328 53.440 53.050 0.102 0.000 0.866 297 N CB -0.607 37.923 38.487 0.071 0.000 0.970 297 N HN 0.225 nan 8.380 nan 0.000 0.462 298 F N 1.572 121.543 119.950 0.034 0.000 2.102 298 F HA 0.014 4.540 4.527 -0.002 0.000 0.298 298 F C 2.267 178.096 175.800 0.049 0.000 1.105 298 F CA 1.550 59.567 58.000 0.029 0.000 1.239 298 F CB -0.528 38.480 39.000 0.013 0.000 0.991 298 F HN 0.133 nan 8.300 nan 0.000 0.474 299 A N 0.218 123.076 122.820 0.063 0.000 1.858 299 A HA -0.253 4.067 4.320 -0.001 0.000 0.216 299 A C 2.247 179.885 177.584 0.090 0.000 1.190 299 A CA 2.050 54.100 52.037 0.022 0.000 0.617 299 A CB -0.966 18.188 19.000 0.256 0.000 0.827 299 A HN 0.459 nan 8.150 nan 0.000 0.443 300 K N 0.360 120.818 120.400 0.096 0.000 2.063 300 K HA -0.168 4.151 4.320 -0.001 0.000 0.208 300 K C 2.308 178.930 176.600 0.036 0.000 1.048 300 K CA 2.048 58.385 56.287 0.085 0.000 0.928 300 K CB -0.229 32.292 32.500 0.034 0.000 0.713 300 K HN 0.628 nan 8.250 nan 0.000 0.442 301 S N 0.060 115.735 115.700 -0.043 0.000 2.368 301 S HA -0.126 4.343 4.470 -0.001 0.000 0.224 301 S C 1.988 176.509 174.600 -0.130 0.000 1.029 301 S CA 1.158 59.318 58.200 -0.067 0.000 0.988 301 S CB -0.263 62.902 63.200 -0.059 0.000 0.838 301 S HN 0.184 nan 8.310 nan 0.000 0.462 302 K N 0.695 120.893 120.400 -0.335 0.000 2.103 302 K HA 0.108 4.427 4.320 -0.001 0.000 0.204 302 K C 1.630 178.114 176.600 -0.194 0.000 1.052 302 K CA 1.071 57.112 56.287 -0.410 0.000 0.945 302 K CB -0.621 31.317 32.500 -0.937 0.000 0.722 302 K HN 0.567 nan 8.250 nan 0.000 0.443 303 W N 0.887 122.083 121.300 -0.174 0.000 2.335 303 W HA -0.189 4.472 4.660 0.001 0.000 0.311 303 W C 2.193 178.709 176.519 -0.005 0.000 1.213 303 W CA 1.267 58.569 57.345 -0.071 0.000 1.274 303 W CB -0.137 29.281 29.460 -0.070 0.000 1.148 303 W HN 0.020 nan 8.180 nan 0.000 0.498 304 K N 0.727 121.258 120.400 0.218 0.000 2.097 304 K HA -0.212 4.108 4.320 -0.001 0.000 0.205 304 K C 1.965 178.679 176.600 0.189 0.000 1.050 304 K CA 1.717 58.111 56.287 0.178 0.000 0.938 304 K CB -0.634 31.915 32.500 0.081 0.000 0.718 304 K HN 0.195 nan 8.250 nan 0.000 0.442 305 Q N -0.622 119.234 119.800 0.093 0.000 2.050 305 Q HA -0.126 4.213 4.340 -0.001 0.000 0.202 305 Q C 1.845 177.886 176.000 0.068 0.000 0.980 305 Q CA 1.664 57.501 55.803 0.057 0.000 0.840 305 Q CB -0.228 28.508 28.738 -0.003 0.000 0.898 305 Q HN 0.371 nan 8.270 nan 0.000 0.424 306 A N 0.395 123.258 122.820 0.072 0.000 1.902 306 A HA -0.190 4.129 4.320 -0.001 0.000 0.217 306 A C 1.848 179.507 177.584 0.125 0.000 1.181 306 A CA 1.289 53.369 52.037 0.071 0.000 0.623 306 A CB -1.015 18.011 19.000 0.043 0.000 0.818 306 A HN 0.628 nan 8.150 nan 0.000 0.443 307 F N 1.588 121.590 119.950 0.087 0.000 2.095 307 F HA -0.232 4.294 4.527 -0.001 0.000 0.298 307 F C 1.984 177.810 175.800 0.042 0.000 1.104 307 F CA 2.150 60.196 58.000 0.077 0.000 1.232 307 F CB -0.285 38.762 39.000 0.078 0.000 0.987 307 F HN 0.204 nan 8.300 nan 0.000 0.475 308 N N 0.812 119.539 118.700 0.045 0.000 2.223 308 N HA -0.135 4.604 4.740 -0.001 0.000 0.185 308 N C 2.021 177.458 175.510 -0.122 0.000 1.016 308 N CA 1.284 54.296 53.050 -0.064 0.000 0.863 308 N CB -0.700 37.831 38.487 0.073 0.000 0.983 308 N HN 0.465 nan 8.380 nan 0.000 0.429 309 A N 0.599 123.376 122.820 -0.072 0.000 1.902 309 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 309 A C 2.431 179.953 177.584 -0.103 0.000 1.181 309 A CA 2.382 54.381 52.037 -0.063 0.000 0.623 309 A CB -1.175 17.806 19.000 -0.032 0.000 0.818 309 A HN 0.515 nan 8.150 nan 0.000 0.443 310 T N -2.312 112.146 114.554 -0.160 0.000 2.821 310 T HA 0.088 4.438 4.350 -0.001 0.000 0.267 310 T C 1.927 176.495 174.700 -0.220 0.000 1.046 310 T CA 1.709 63.706 62.100 -0.171 0.000 1.139 310 T CB -0.550 68.215 68.868 -0.171 0.000 0.871 310 T HN 0.561 nan 8.240 nan 0.000 0.454 311 A N 0.997 123.592 122.820 -0.375 0.000 1.898 311 A HA 0.136 4.456 4.320 -0.001 0.000 0.216 311 A C 2.635 180.149 177.584 -0.117 0.000 1.181 311 A CA 1.456 53.302 52.037 -0.319 0.000 0.620 311 A CB -1.026 17.689 19.000 -0.474 0.000 0.819 311 A HN 0.418 nan 8.150 nan 0.000 0.442 312 V N -0.375 119.483 119.914 -0.093 0.000 2.295 312 V HA -0.227 3.893 4.120 -0.001 0.000 0.246 312 V C 2.587 178.692 176.094 0.020 0.000 1.049 312 V CA 2.020 64.315 62.300 -0.008 0.000 1.024 312 V CB -0.749 31.066 31.823 -0.014 0.000 0.648 312 V HN 0.368 nan 8.190 nan 0.000 0.447 313 V N 0.110 120.012 119.914 -0.020 0.000 2.343 313 V HA -0.290 3.830 4.120 -0.001 0.000 0.247 313 V C 2.569 178.656 176.094 -0.012 0.000 1.051 313 V CA 2.477 64.767 62.300 -0.016 0.000 1.036 313 V CB -0.819 30.987 31.823 -0.028 0.000 0.654 313 V HN 0.526 nan 8.190 nan 0.000 0.451 314 R N -0.435 120.054 120.500 -0.018 0.000 2.083 314 R HA -0.265 4.075 4.340 -0.001 0.000 0.237 314 R C 2.421 178.733 176.300 0.021 0.000 1.137 314 R CA 2.431 58.526 56.100 -0.008 0.000 0.951 314 R CB -0.475 29.812 30.300 -0.022 0.000 0.851 314 R HN 0.713 nan 8.270 nan 0.000 0.434 315 H N 0.057 119.099 119.070 -0.045 0.000 2.326 315 H HA -0.025 4.530 4.556 -0.001 0.000 0.301 315 H C 1.949 177.264 175.328 -0.023 0.000 1.081 315 H CA 2.375 58.406 56.048 -0.030 0.000 1.334 315 H CB -0.083 29.662 29.762 -0.029 0.000 1.385 315 H HN 0.179 nan 8.280 nan 0.000 0.504 316 M N -0.622 118.936 119.600 -0.072 0.000 2.394 316 M HA -0.049 4.430 4.480 -0.001 0.000 0.264 316 M C 2.276 178.507 176.300 -0.116 0.000 1.073 316 M CA 1.019 56.245 55.300 -0.124 0.000 1.111 316 M CB 0.081 32.671 32.600 -0.018 0.000 1.401 316 M HN 0.206 nan 8.290 nan 0.000 0.448 317 R N 0.636 121.086 120.500 -0.083 0.000 2.240 317 R HA 0.048 4.387 4.340 -0.001 0.000 0.203 317 R C 0.226 176.481 176.300 -0.074 0.000 1.011 317 R CA 0.733 56.795 56.100 -0.063 0.000 1.007 317 R CB 0.544 30.820 30.300 -0.039 0.000 0.911 317 R HN 0.180 nan 8.270 nan 0.000 0.468 318 K N 0.000 120.336 120.400 -0.106 0.000 0.000 318 K HA 0.000 4.319 4.320 -0.001 0.000 0.000 318 K CA 0.000 56.227 56.287 -0.099 0.000 0.000 318 K CB 0.000 32.466 32.500 -0.057 0.000 0.000 318 K HN 0.000 nan 8.250 nan 0.000 0.000