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 1s4z_14_C DATA FIRST_RESID 209 DATA SEQUENCE GSKAGDLLFI EKVPVVVLED ILATKPSIAS 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 209 G HA2 0.000 nan 3.960 nan 0.000 0.244 209 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 209 G C 0.000 174.901 174.900 0.002 0.000 0.946 209 G CA 0.000 45.101 45.100 0.001 0.000 0.502 210 S N 3.546 119.249 115.700 0.005 0.000 3.227 210 S HA 0.031 4.506 4.470 0.008 0.000 0.249 210 S C 0.025 174.630 174.600 0.009 0.000 1.322 210 S CA -0.462 57.743 58.200 0.008 0.000 1.253 210 S CB -0.294 62.912 63.200 0.010 0.000 1.076 210 S HN 0.303 8.616 8.310 0.005 0.000 0.471 211 K N 0.739 121.143 120.400 0.006 0.000 2.032 211 K HA -0.249 4.075 4.320 0.007 0.000 0.209 211 K C 0.411 177.017 176.600 0.010 0.000 1.048 211 K CA 1.172 57.463 56.287 0.007 0.000 0.927 211 K CB 0.155 32.657 32.500 0.004 0.000 0.712 211 K HN -0.310 7.828 8.250 0.004 0.115 0.441 212 A N -0.734 122.092 122.820 0.011 0.000 2.477 212 A HA 0.053 4.383 4.320 0.016 0.000 0.246 212 A C 1.080 178.679 177.584 0.025 0.000 1.078 212 A CA -0.078 51.969 52.037 0.017 0.000 0.770 212 A CB 0.665 19.673 19.000 0.014 0.000 1.011 212 A HN -0.120 8.035 8.150 0.007 0.000 0.494 213 G N -0.469 108.350 108.800 0.030 0.000 2.446 213 G HA2 -0.253 3.722 3.960 0.026 0.000 0.217 213 G HA3 -0.253 3.726 3.960 0.032 0.000 0.217 213 G C -0.716 174.213 174.900 0.048 0.000 1.168 213 G CA 0.804 45.924 45.100 0.033 0.000 0.771 213 G HN 0.505 8.812 8.290 0.029 0.000 0.551 214 D N 0.052 120.495 120.400 0.072 0.000 2.424 214 D HA -0.133 4.569 4.640 0.104 0.000 0.244 214 D C -0.023 176.338 176.300 0.102 0.000 1.134 214 D CA -0.798 53.273 54.000 0.117 0.000 0.881 214 D CB 0.819 41.747 40.800 0.213 0.000 1.191 214 D HN -0.406 8.006 8.370 0.070 0.000 0.445 215 L N 0.639 121.930 121.223 0.113 0.000 2.650 215 L HA -0.117 4.258 4.340 0.058 0.000 0.235 215 L C -0.549 176.382 176.870 0.102 0.000 1.149 215 L CA 0.113 55.005 54.840 0.086 0.000 0.887 215 L CB 0.198 42.300 42.059 0.072 0.000 1.021 215 L HN 0.012 8.315 8.230 0.123 0.000 0.441 216 L N -5.589 115.722 121.223 0.148 0.000 0.586 216 L HA -0.326 3.963 4.340 -0.084 0.000 0.356 216 L C -0.532 176.442 176.870 0.174 0.000 1.005 216 L CA 0.780 55.646 54.840 0.044 0.000 1.223 216 L CB -1.329 40.702 42.059 -0.046 0.000 0.023 216 L HN -0.504 7.721 8.230 0.197 0.124 0.092 217 F N 1.325 121.275 119.950 -0.000 0.000 4.112 217 F HA 0.251 4.778 4.527 -0.000 0.000 0.305 217 F C -1.651 174.149 175.800 -0.000 0.000 1.347 217 F CA -1.278 56.722 58.000 -0.000 0.000 0.924 217 F CB 0.244 39.244 39.000 -0.000 0.000 1.862 217 F HN -0.373 7.480 8.300 -0.746 0.000 0.462 218 I N -1.112 119.626 120.570 0.279 0.000 2.412 218 I HA 0.368 4.537 4.170 -0.001 0.000 0.296 218 I C -0.964 175.198 176.117 0.075 0.000 0.987 218 I CA -0.328 61.040 61.300 0.113 0.000 1.180 218 I CB 1.508 39.597 38.000 0.149 0.000 1.340 218 I HN -0.074 8.599 8.210 0.771 0.000 0.455 219 E N 3.963 124.143 120.200 -0.033 0.000 4.044 219 E HA 0.086 4.464 4.350 0.046 0.000 0.216 219 E C -1.334 175.266 176.600 0.001 0.000 1.104 219 E CA -0.290 56.094 56.400 -0.026 0.000 1.383 219 E CB 0.466 30.094 29.700 -0.121 0.000 1.195 219 E HN 0.323 8.656 8.360 -0.045 0.000 0.442 220 K N 0.260 120.676 120.400 0.027 0.000 2.220 220 K HA 0.298 4.622 4.320 0.008 0.000 0.265 220 K C -0.717 175.899 176.600 0.027 0.000 0.988 220 K CA -0.866 55.433 56.287 0.020 0.000 1.369 220 K CB 0.990 33.501 32.500 0.018 0.000 2.234 220 K HN -0.087 8.194 8.250 0.052 0.000 0.900 221 V N -2.150 117.778 119.914 0.023 0.000 2.383 221 V HA 0.319 4.455 4.120 0.025 0.000 0.264 221 V C -2.635 173.471 176.094 0.021 0.000 1.001 221 V CA -2.977 59.336 62.300 0.021 0.000 0.828 221 V CB 0.915 32.746 31.823 0.015 0.000 1.069 221 V HN -0.071 8.130 8.190 0.019 0.000 0.451 222 P HA -0.050 4.384 4.420 0.023 0.000 0.243 222 P C -0.742 176.567 177.300 0.015 0.000 1.134 222 P CA 0.279 63.392 63.100 0.022 0.000 1.109 222 P CB -0.867 30.847 31.700 0.024 0.000 1.140 223 V N 1.259 121.181 119.914 0.013 0.000 2.811 223 V HA 0.016 4.141 4.120 0.009 0.000 0.302 223 V C -0.350 175.749 176.094 0.008 0.000 1.063 223 V CA -0.362 61.944 62.300 0.010 0.000 1.088 223 V CB 0.512 32.340 31.823 0.009 0.000 0.982 223 V HN -0.272 7.927 8.190 0.014 0.000 0.485 224 V N 4.507 124.425 119.914 0.007 0.000 2.483 224 V HA 0.239 4.362 4.120 0.006 0.000 0.295 224 V C -0.347 175.750 176.094 0.004 0.000 1.035 224 V CA -0.697 61.607 62.300 0.005 0.000 0.896 224 V CB 1.089 32.915 31.823 0.005 0.000 0.986 224 V HN -0.023 8.171 8.190 0.007 0.000 0.447 225 V N 6.000 125.916 119.914 0.004 0.000 2.398 225 V HA 0.301 4.423 4.120 0.003 0.000 0.286 225 V C -1.227 174.868 176.094 0.003 0.000 1.026 225 V CA -0.197 62.105 62.300 0.003 0.000 0.868 225 V CB 0.582 32.407 31.823 0.003 0.000 0.982 225 V HN 0.161 8.353 8.190 0.004 0.000 0.443 226 L N 6.298 127.523 121.223 0.002 0.000 2.482 226 L HA 0.309 4.650 4.340 0.002 0.000 0.263 226 L C -0.548 176.323 176.870 0.002 0.000 0.957 226 L CA -0.418 54.423 54.840 0.002 0.000 0.836 226 L CB 3.025 45.085 42.059 0.002 0.000 1.324 226 L HN 0.287 8.519 8.230 0.002 0.000 0.406 227 E N 2.764 122.965 120.200 0.001 0.000 2.674 227 E HA 0.219 4.570 4.350 0.001 0.000 0.240 227 E C -0.723 175.878 176.600 0.001 0.000 1.213 227 E CA -1.216 55.185 56.400 0.001 0.000 1.357 227 E CB -0.657 29.044 29.700 0.001 0.000 1.467 227 E HN 0.525 8.886 8.360 0.001 0.000 0.448 228 D N 0.587 120.987 120.400 0.001 0.000 3.639 228 D HA -0.356 4.284 4.640 0.001 0.000 0.162 228 D C 0.189 176.489 176.300 0.001 0.000 1.054 228 D CA 1.816 55.816 54.000 0.001 0.000 1.085 228 D CB -0.728 40.072 40.800 0.001 0.000 0.547 228 D HN -0.229 8.084 8.370 0.001 0.057 0.595 229 I N -6.592 113.978 120.570 0.001 0.000 4.228 229 I HA 0.061 4.231 4.170 0.001 0.000 0.298 229 I C -0.003 176.114 176.117 0.000 0.000 1.206 229 I CA 1.319 62.619 61.300 0.001 0.000 1.322 229 I CB 0.882 38.882 38.000 0.000 0.000 1.411 229 I HN 0.012 8.222 8.210 0.001 0.000 0.454 230 L N 0.151 121.374 121.223 0.000 0.000 3.288 230 L HA 0.373 4.713 4.340 0.000 0.000 0.293 230 L C 0.121 176.991 176.870 0.001 0.000 1.294 230 L CA -0.770 54.070 54.840 0.000 0.000 1.006 230 L CB -1.189 40.870 42.059 0.000 0.000 1.407 230 L HN -0.548 7.682 8.230 0.001 0.000 0.592 231 A N 0.148 122.969 122.820 0.001 0.000 1.855 231 A HA -0.165 4.155 4.320 0.001 0.000 0.215 231 A C 0.163 177.747 177.584 0.001 0.000 1.191 231 A CA 1.833 53.871 52.037 0.001 0.000 0.613 231 A CB 0.555 19.556 19.000 0.001 0.000 0.829 231 A HN -0.259 7.831 8.150 0.001 0.061 0.442 232 T N -0.083 114.472 114.554 0.001 0.000 2.770 232 T HA 0.092 4.443 4.350 0.001 0.000 0.283 232 T C -1.416 173.285 174.700 0.001 0.000 0.988 232 T CA 0.274 62.374 62.100 0.001 0.000 0.957 232 T CB 0.641 69.509 68.868 0.001 0.000 0.930 232 T HN -0.088 8.153 8.240 0.001 0.000 0.443 233 K N 7.519 127.919 120.400 0.000 0.000 3.306 233 K HA 0.364 4.684 4.320 0.000 0.000 0.169 233 K C -1.721 174.879 176.600 0.000 0.000 1.110 233 K CA -1.065 55.222 56.287 0.000 0.000 0.783 233 K CB -0.022 32.478 32.500 0.000 0.000 0.958 233 K HN 0.291 8.541 8.250 0.000 0.000 0.581 234 P HA -0.029 4.391 4.420 0.000 0.000 0.213 234 P C -0.939 176.361 177.300 0.000 0.000 1.170 234 P CA 0.619 63.719 63.100 0.000 0.000 0.889 234 P CB 0.340 32.040 31.700 0.000 0.000 0.782 235 S N -1.350 114.350 115.700 0.000 0.000 2.566 235 S HA 0.097 4.567 4.470 0.000 0.000 0.273 235 S C -1.499 173.101 174.600 0.000 0.000 1.157 235 S CA -0.147 58.053 58.200 0.000 0.000 0.938 235 S CB 1.816 65.016 63.200 0.000 0.000 1.087 235 S HN -0.310 8.000 8.310 0.000 0.000 0.474 236 I N 0.812 121.382 120.570 0.000 0.000 3.013 236 I HA -0.016 4.154 4.170 0.000 0.000 0.321 236 I C -0.693 175.424 176.117 0.000 0.000 1.497 236 I CA 0.758 62.059 61.300 0.000 0.000 0.862 236 I CB 0.323 38.323 38.000 0.000 0.000 1.654 236 I HN 0.100 8.310 8.210 0.000 0.000 0.609 237 A N 0.562 123.382 122.820 0.000 0.000 2.687 237 A HA -0.220 4.100 4.320 -0.000 0.000 0.299 237 A C -1.034 176.550 177.584 -0.000 0.000 1.497 237 A CA 1.523 53.559 52.037 -0.000 0.000 0.751 237 A CB -1.594 17.406 19.000 -0.000 0.000 1.048 237 A HN 0.343 8.493 8.150 0.000 0.000 0.464 238 S N 0.000 115.700 115.700 -0.000 0.000 2.498 238 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 238 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 238 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 238 S HN 0.000 8.310 8.310 0.000 0.000 0.517