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 1g9i_1_I DATA FIRST_RESID 301 DATA SEQUENCE EPccDScRcT KSIPPQcHcA NI 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 301 E HA 0.000 nan 4.350 nan 0.000 0.291 301 E C 0.000 176.600 176.600 0.001 0.000 1.382 301 E CA 0.000 56.401 56.400 0.001 0.000 0.976 301 E CB 0.000 29.701 29.700 0.001 0.000 0.812 302 P HA -0.061 nan 4.420 nan 0.000 0.277 302 P C -0.279 177.021 177.300 0.001 0.000 1.276 302 P CA -0.102 62.998 63.100 -0.000 0.000 0.870 302 P CB 0.321 32.022 31.700 0.000 0.000 0.921 303 c N 1.972 120.572 118.600 -0.000 0.000 3.329 303 c HA 0.201 4.771 4.570 0.000 0.000 0.537 303 c C 1.525 175.617 174.090 0.005 0.000 1.034 303 c CA -0.207 56.122 56.329 0.000 0.000 1.086 303 c CB -3.030 39.477 42.510 -0.004 0.000 1.392 303 c HN 0.887 nan 8.230 nan 0.000 0.612 304 c N 2.302 120.906 118.600 0.006 0.000 0.168 304 c HA -0.200 4.370 4.570 0.000 0.000 0.017 304 c C 0.157 174.252 174.090 0.008 0.000 0.171 304 c CA 0.528 56.863 56.329 0.009 0.000 0.499 304 c CB -1.345 41.173 42.510 0.014 0.000 3.212 304 c HN 0.780 nan 8.230 nan 0.000 1.118 305 D N 1.343 121.750 120.400 0.010 0.000 2.217 305 D HA 0.442 5.082 4.640 0.000 0.000 0.243 305 D C 0.273 176.581 176.300 0.013 0.000 1.054 305 D CA 0.874 54.879 54.000 0.010 0.000 0.838 305 D CB 1.648 42.453 40.800 0.009 0.000 1.162 305 D HN 2.611 nan 8.370 nan 0.000 0.472 306 S N 1.654 117.362 115.700 0.012 0.000 3.255 306 S HA -0.236 4.234 4.470 0.000 0.000 0.358 306 S C 0.286 174.900 174.600 0.023 0.000 0.915 306 S CA -0.294 57.915 58.200 0.015 0.000 1.335 306 S CB -2.673 60.537 63.200 0.015 0.000 0.938 306 S HN 0.604 nan 8.310 nan 0.000 0.550 307 c N 4.393 123.004 118.600 0.018 0.000 2.727 307 c HA 0.202 4.772 4.570 0.000 0.000 0.384 307 c C 1.550 175.659 174.090 0.031 0.000 1.256 307 c CA -0.110 56.232 56.329 0.022 0.000 1.410 307 c CB -1.700 40.812 42.510 0.003 0.000 2.120 307 c HN 0.888 nan 8.230 nan 0.000 0.590 308 R N 3.800 124.345 120.500 0.075 0.000 2.513 308 R HA 0.089 4.429 4.340 0.000 0.000 0.333 308 R C -0.610 175.735 176.300 0.074 0.000 0.925 308 R CA 0.439 56.611 56.100 0.120 0.000 1.072 308 R CB -0.299 30.124 30.300 0.205 0.000 0.914 308 R HN 0.785 nan 8.270 nan 0.000 0.408 309 c N 3.829 122.434 118.600 0.008 0.000 2.456 309 c HA 0.457 5.027 4.570 0.000 0.000 0.325 309 c C 0.509 174.573 174.090 -0.044 0.000 1.217 309 c CA -0.747 55.530 56.329 -0.087 0.000 1.687 309 c CB 1.549 44.022 42.510 -0.062 0.000 2.270 309 c HN 0.922 nan 8.230 nan 0.000 0.499 310 T N -0.449 114.046 114.554 -0.099 0.000 2.868 310 T HA 0.290 4.640 4.350 0.000 0.000 0.292 310 T C -0.001 174.686 174.700 -0.022 0.000 1.028 310 T CA -0.393 61.693 62.100 -0.023 0.000 1.059 310 T CB 0.477 69.328 68.868 -0.028 0.000 0.991 310 T HN 0.693 nan 8.240 nan 0.000 0.531 311 K N 1.710 122.108 120.400 -0.003 0.000 2.969 311 K HA 0.241 4.561 4.320 0.000 0.000 0.222 311 K C 0.363 176.959 176.600 -0.006 0.000 1.172 311 K CA -0.459 55.825 56.287 -0.005 0.000 1.192 311 K CB 0.080 32.581 32.500 0.002 0.000 1.111 311 K HN 0.746 nan 8.250 nan 0.000 0.457 312 S N -0.403 115.289 115.700 -0.012 0.000 2.722 312 S HA 0.517 4.987 4.470 0.000 0.000 0.292 312 S C 0.137 174.729 174.600 -0.013 0.000 1.135 312 S CA -0.898 57.296 58.200 -0.010 0.000 1.003 312 S CB 1.331 64.525 63.200 -0.009 0.000 1.067 312 S HN 0.160 nan 8.310 nan 0.000 0.546 313 I N 2.631 123.195 120.570 -0.010 0.000 2.371 313 I HA 0.334 4.504 4.170 0.000 0.000 0.282 313 I C -1.942 174.169 176.117 -0.010 0.000 1.031 313 I CA -1.587 59.707 61.300 -0.010 0.000 1.180 313 I CB 1.189 39.185 38.000 -0.007 0.000 1.336 313 I HN 0.623 nan 8.210 nan 0.000 0.467 314 P HA 0.520 nan 4.420 nan 0.000 0.283 314 P C -2.802 174.481 177.300 -0.028 0.000 1.271 314 P CA -1.657 61.432 63.100 -0.019 0.000 0.841 314 P CB 0.706 32.395 31.700 -0.018 0.000 1.122 315 P HA 0.130 nan 4.420 nan 0.000 0.272 315 P C -0.900 176.349 177.300 -0.086 0.000 1.240 315 P CA -0.058 63.009 63.100 -0.056 0.000 0.791 315 P CB 0.653 32.322 31.700 -0.053 0.000 0.978 316 Q N 0.109 119.823 119.800 -0.144 0.000 2.464 316 Q HA 0.300 4.640 4.340 0.000 0.000 0.256 316 Q C -0.853 174.882 176.000 -0.441 0.000 1.020 316 Q CA -0.355 55.309 55.803 -0.232 0.000 0.716 316 Q CB 0.642 29.256 28.738 -0.207 0.000 1.230 316 Q HN 0.364 nan 8.270 nan 0.000 0.494 317 c N 3.395 121.826 118.600 -0.281 0.000 3.057 317 c HA 0.067 4.637 4.570 0.000 0.000 0.563 317 c C 1.510 175.496 174.090 -0.173 0.000 1.129 317 c CA -0.439 55.749 56.329 -0.235 0.000 1.284 317 c CB -1.929 40.521 42.510 -0.100 0.000 1.532 317 c HN 0.878 nan 8.230 nan 0.000 0.631 318 H N -0.745 118.325 119.070 -0.000 0.000 2.568 318 H HA 0.030 4.586 4.556 -0.000 0.000 0.281 318 H C 1.289 176.617 175.328 -0.000 0.000 1.028 318 H CA 0.444 56.492 56.048 -0.000 0.000 1.199 318 H CB -0.400 29.362 29.762 -0.000 0.000 1.352 318 H HN 0.663 nan 8.280 nan 0.000 0.605 319 c N -0.121 118.572 118.600 0.154 0.000 0.168 319 c HA -0.190 4.380 4.570 0.000 0.000 0.017 319 c C 1.857 176.006 174.090 0.097 0.000 0.171 319 c CA 0.164 56.552 56.329 0.098 0.000 0.499 319 c CB -0.988 41.556 42.510 0.056 0.000 3.212 319 c HN 0.773 nan 8.230 nan 0.000 1.118 320 A N 1.537 124.390 122.820 0.056 0.000 2.259 320 A HA 0.322 4.642 4.320 0.000 0.000 0.213 320 A C 0.701 178.297 177.584 0.021 0.000 1.209 320 A CA 0.960 53.018 52.037 0.035 0.000 0.910 320 A CB -0.405 18.613 19.000 0.029 0.000 0.946 320 A HN 1.124 nan 8.150 nan 0.000 0.497 321 N N 1.614 120.327 118.700 0.022 0.000 2.380 321 N HA 0.111 4.851 4.740 0.000 0.000 0.292 321 N C -0.200 175.318 175.510 0.012 0.000 1.302 321 N CA 0.138 53.197 53.050 0.015 0.000 1.007 321 N CB -0.036 38.459 38.487 0.014 0.000 1.408 321 N HN 0.237 nan 8.380 nan 0.000 0.487 322 I N 0.000 120.574 120.570 0.007 0.000 2.984 322 I HA 0.000 4.170 4.170 0.000 0.000 0.288 322 I CA 0.000 61.302 61.300 0.004 0.000 1.566 322 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 322 I HN 0.000 nan 8.210 nan 0.000 0.494