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 1sse_1_A DATA FIRST_RESID 279 DATA SEQUENCE NLDSNMFSND FNFENQFDEQ VSEFCSKMNQ VCGTR 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 279 N HA 0.000 4.732 4.740 -0.014 0.000 0.220 279 N C 0.000 175.501 175.510 -0.015 0.000 1.280 279 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 279 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 280 L N 1.849 123.060 121.223 -0.019 0.000 2.498 280 L HA 0.198 4.527 4.340 -0.019 0.000 0.159 280 L C -0.539 176.316 176.870 -0.025 0.000 0.961 280 L CA 0.370 55.197 54.840 -0.023 0.000 1.333 280 L CB 0.388 42.431 42.059 -0.028 0.000 1.855 280 L HN 0.414 8.632 8.230 -0.020 0.000 0.451 281 D N -4.923 115.457 120.400 -0.033 0.000 2.489 281 D HA 0.076 4.695 4.640 -0.035 0.000 0.343 281 D C -0.790 175.476 176.300 -0.057 0.000 1.295 281 D CA -0.243 53.735 54.000 -0.037 0.000 0.908 281 D CB 0.658 41.443 40.800 -0.025 0.000 1.382 281 D HN -0.054 8.294 8.370 -0.036 0.000 0.468 282 S N 0.922 116.584 115.700 -0.064 0.000 2.629 282 S HA -0.148 4.270 4.470 -0.087 0.000 0.250 282 S C 1.194 175.712 174.600 -0.135 0.000 1.318 282 S CA 0.909 59.056 58.200 -0.089 0.000 0.970 282 S CB 0.529 63.684 63.200 -0.075 0.000 0.996 282 S HN -0.300 7.978 8.310 -0.052 0.000 0.563 283 N N -1.234 117.359 118.700 -0.178 0.000 3.644 283 N HA -0.454 4.116 4.740 -0.284 0.000 0.220 283 N C -0.684 174.558 175.510 -0.447 0.000 0.167 283 N CA 2.092 54.981 53.050 -0.268 0.000 3.334 283 N CB -0.588 37.789 38.487 -0.182 0.000 1.186 283 N HN 0.046 8.333 8.380 -0.154 0.000 0.301 284 M N 0.691 120.106 119.600 -0.309 0.000 2.240 284 M HA -0.305 3.973 4.480 -0.337 0.000 0.346 284 M C -0.139 175.953 176.300 -0.346 0.000 1.236 284 M CA 1.214 56.337 55.300 -0.295 0.000 0.986 284 M CB 0.237 32.776 32.600 -0.102 0.000 1.786 284 M HN -0.099 8.032 8.290 -0.200 0.038 0.457 285 F N 1.321 121.242 119.950 -0.048 0.000 2.408 285 F HA 0.015 4.521 4.527 -0.036 0.000 0.303 285 F C 0.913 176.694 175.800 -0.033 0.000 1.268 285 F CA 0.356 58.326 58.000 -0.049 0.000 1.218 285 F CB 0.349 39.298 39.000 -0.085 0.000 1.283 285 F HN -0.121 8.143 8.300 -0.059 0.000 0.545 286 S N -0.345 115.474 115.700 0.198 0.000 2.626 286 S HA -0.086 4.439 4.470 0.091 0.000 0.257 286 S C -1.221 173.487 174.600 0.180 0.000 1.288 286 S CA 0.645 58.926 58.200 0.136 0.000 0.980 286 S CB 0.491 63.759 63.200 0.113 0.000 0.975 286 S HN -0.060 8.397 8.310 0.246 0.000 0.577 287 N N 0.777 119.600 118.700 0.204 0.000 2.839 287 N HA 0.132 5.181 4.740 0.515 0.000 0.230 287 N C -2.047 173.621 175.510 0.263 0.000 1.388 287 N CA 0.888 54.130 53.050 0.320 0.000 0.747 287 N CB 1.351 39.970 38.487 0.220 0.000 1.411 287 N HN 0.253 8.723 8.380 0.150 0.000 0.556 288 D N 2.554 123.117 120.400 0.272 0.000 2.934 288 D HA 0.239 4.785 4.640 -0.156 0.000 0.249 288 D C 0.100 176.342 176.300 -0.095 0.000 1.293 288 D CA 0.054 54.051 54.000 -0.005 0.000 0.812 288 D CB 1.066 41.879 40.800 0.021 0.000 1.439 288 D HN -0.300 8.341 8.370 0.451 0.000 0.555 289 F N 0.474 120.374 119.950 -0.084 0.000 2.604 289 F HA -0.031 4.302 4.527 -0.324 0.000 0.298 289 F C 0.379 176.133 175.800 -0.077 0.000 1.131 289 F CA 0.859 58.700 58.000 -0.265 0.000 1.457 289 F CB -0.310 38.391 39.000 -0.498 0.000 1.095 289 F HN -0.022 8.187 8.300 -0.152 0.000 0.574 290 N N -0.682 117.579 118.700 -0.731 0.000 2.520 290 N HA -0.286 4.324 4.740 -0.217 0.000 0.185 290 N C 0.647 176.082 175.510 -0.124 0.000 1.068 290 N CA 1.601 54.423 53.050 -0.380 0.000 0.911 290 N CB -0.452 37.762 38.487 -0.456 0.000 0.961 290 N HN 0.061 7.689 8.380 -1.165 0.053 0.446 291 F N -0.823 119.022 119.950 -0.174 0.000 2.171 291 F HA -0.268 4.207 4.527 -0.087 0.000 0.300 291 F C 0.563 176.329 175.800 -0.057 0.000 1.090 291 F CA 2.269 60.214 58.000 -0.091 0.000 1.293 291 F CB 0.721 39.683 39.000 -0.063 0.000 1.013 291 F HN -0.434 7.723 8.300 0.048 0.171 0.486 292 E N -4.530 115.742 120.200 0.120 0.000 2.476 292 E HA -0.083 4.238 4.350 -0.047 0.000 0.267 292 E C -1.457 175.182 176.600 0.064 0.000 1.111 292 E CA 0.421 56.853 56.400 0.054 0.000 1.903 292 E CB 0.651 30.447 29.700 0.159 0.000 3.037 292 E HN -0.505 7.942 8.360 0.162 0.010 1.041 293 N N -2.621 116.128 118.700 0.081 0.000 2.532 293 N HA -0.042 4.725 4.740 0.045 0.000 0.324 293 N C -1.172 174.309 175.510 -0.048 0.000 0.609 293 N CA 0.401 53.469 53.050 0.030 0.000 1.102 293 N CB 0.900 39.400 38.487 0.021 0.000 2.059 293 N HN 0.082 8.534 8.380 0.120 0.000 1.570 294 Q N 1.112 120.898 119.800 -0.025 0.000 2.317 294 Q HA 0.118 4.377 4.340 -0.134 0.000 0.229 294 Q C 0.500 176.442 176.000 -0.097 0.000 0.984 294 Q CA -0.377 55.389 55.803 -0.062 0.000 0.911 294 Q CB 0.733 29.496 28.738 0.041 0.000 1.217 294 Q HN 0.001 8.288 8.270 0.029 0.000 0.501 295 F N -0.069 119.931 119.950 0.083 0.000 2.444 295 F HA -0.137 4.464 4.527 0.123 0.000 0.331 295 F C 0.440 176.248 175.800 0.013 0.000 1.167 295 F CA 1.079 59.125 58.000 0.075 0.000 1.262 295 F CB 0.425 39.457 39.000 0.053 0.000 1.196 295 F HN 0.269 8.701 8.300 0.221 0.000 0.583 296 D N 1.125 121.626 120.400 0.167 0.000 2.123 296 D HA -0.179 4.407 4.640 -0.091 0.000 0.200 296 D C 0.032 176.359 176.300 0.044 0.000 0.976 296 D CA 1.631 55.624 54.000 -0.012 0.000 0.831 296 D CB -0.082 40.645 40.800 -0.122 0.000 0.974 296 D HN 0.148 8.657 8.370 0.233 0.000 0.469 297 E N -2.686 117.585 120.200 0.118 0.000 3.642 297 E HA -0.237 4.231 4.350 0.195 0.000 0.245 297 E C -0.650 175.997 176.600 0.079 0.000 1.486 297 E CA 1.222 57.700 56.400 0.129 0.000 2.265 297 E CB -0.876 28.883 29.700 0.099 0.000 2.084 297 E HN -0.029 8.434 8.360 0.173 0.000 0.472 298 Q N -3.461 116.392 119.800 0.089 0.000 1.719 298 Q HA -0.033 4.293 4.340 -0.023 0.000 0.171 298 Q C -1.366 174.660 176.000 0.044 0.000 0.727 298 Q CA 0.297 56.117 55.803 0.029 0.000 0.786 298 Q CB 1.210 29.962 28.738 0.023 0.000 1.209 298 Q HN 0.376 8.723 8.270 0.129 0.000 0.383 299 V N -4.116 115.857 119.914 0.099 0.000 2.629 299 V HA 0.271 4.479 4.120 0.146 0.000 0.263 299 V C -1.665 174.501 176.094 0.121 0.000 0.959 299 V CA -0.650 61.727 62.300 0.127 0.000 0.869 299 V CB -0.308 31.595 31.823 0.133 0.000 1.060 299 V HN -0.415 7.847 8.190 0.119 0.000 0.474 300 S N 3.338 119.115 115.700 0.129 0.000 4.422 300 S HA 0.330 4.841 4.470 0.068 0.000 0.210 300 S C 0.762 175.428 174.600 0.110 0.000 1.082 300 S CA -1.434 56.823 58.200 0.095 0.000 1.813 300 S CB 1.809 65.055 63.200 0.078 0.000 0.877 300 S HN -0.607 7.797 8.310 0.157 0.000 0.755 301 E N 1.457 121.715 120.200 0.097 0.000 2.147 301 E HA -0.326 4.051 4.350 0.045 0.000 0.199 301 E C 2.148 178.804 176.600 0.093 0.000 1.005 301 E CA 2.800 59.246 56.400 0.076 0.000 0.810 301 E CB -0.267 29.477 29.700 0.072 0.000 0.736 301 E HN 0.391 8.804 8.360 0.087 0.000 0.460 302 F N 0.637 120.595 119.950 0.012 0.000 2.031 302 F HA -0.259 4.274 4.527 0.010 0.000 0.295 302 F C 1.703 177.511 175.800 0.012 0.000 1.133 302 F CA 2.740 60.747 58.000 0.011 0.000 1.188 302 F CB -0.001 39.005 39.000 0.011 0.000 0.974 302 F HN -0.406 8.044 8.300 0.282 0.019 0.473 303 C N -1.537 117.949 119.300 0.310 0.000 2.500 303 C HA -0.133 4.397 4.460 0.118 0.000 0.279 303 C C 2.181 177.204 174.990 0.055 0.000 1.288 303 C CA 2.007 61.127 59.018 0.169 0.000 1.710 303 C CB -1.115 26.750 27.740 0.208 0.000 2.052 303 C HN -0.014 8.459 8.230 0.406 0.000 0.488 304 S N -0.684 115.055 115.700 0.065 0.000 2.440 304 S HA -0.367 4.122 4.470 0.032 0.000 0.240 304 S C 1.719 176.318 174.600 -0.000 0.000 1.014 304 S CA 3.666 61.885 58.200 0.031 0.000 0.980 304 S CB -0.667 62.554 63.200 0.034 0.000 0.775 304 S HN 0.619 8.885 8.310 0.100 0.103 0.499 305 K N -0.108 120.275 120.400 -0.028 0.000 2.354 305 K HA 0.022 4.320 4.320 -0.037 0.000 0.194 305 K C 1.378 177.925 176.600 -0.088 0.000 1.045 305 K CA 1.249 57.502 56.287 -0.057 0.000 1.026 305 K CB 0.087 32.545 32.500 -0.069 0.000 0.866 305 K HN -0.707 7.465 8.250 -0.028 0.061 0.530 306 M N -0.959 118.571 119.600 -0.116 0.000 2.394 306 M HA -0.246 4.147 4.480 -0.146 0.000 0.264 306 M C 1.581 177.847 176.300 -0.057 0.000 1.073 306 M CA 2.542 57.769 55.300 -0.122 0.000 1.111 306 M CB -0.306 32.208 32.600 -0.144 0.000 1.401 306 M HN -0.163 7.927 8.290 -0.105 0.137 0.448 307 N N -1.520 117.161 118.700 -0.032 0.000 2.387 307 N HA 0.042 4.773 4.740 -0.014 0.000 0.176 307 N C 1.153 176.652 175.510 -0.017 0.000 1.022 307 N CA 2.258 55.300 53.050 -0.014 0.000 0.883 307 N CB 0.271 38.758 38.487 0.001 0.000 1.019 307 N HN -0.304 8.029 8.380 -0.028 0.030 0.435 308 Q N 2.358 122.146 119.800 -0.020 0.000 2.224 308 Q HA -0.363 3.970 4.340 -0.012 0.000 0.213 308 Q C 1.924 177.912 176.000 -0.020 0.000 0.998 308 Q CA 3.288 59.079 55.803 -0.019 0.000 0.895 308 Q CB -0.423 28.301 28.738 -0.024 0.000 0.926 308 Q HN -0.595 7.596 8.270 -0.022 0.066 0.417 309 V N -2.528 117.370 119.914 -0.027 0.000 2.909 309 V HA -0.372 3.733 4.120 -0.025 0.000 0.265 309 V C 0.646 176.730 176.094 -0.017 0.000 1.128 309 V CA 2.730 65.015 62.300 -0.025 0.000 1.149 309 V CB -0.755 31.050 31.823 -0.030 0.000 0.725 309 V HN -0.493 7.657 8.190 -0.035 0.019 0.511 310 C N 0.341 119.633 119.300 -0.013 0.000 2.525 310 C HA -0.005 4.450 4.460 -0.008 0.000 0.279 310 C C 0.491 175.477 174.990 -0.007 0.000 1.437 310 C CA -0.004 59.009 59.018 -0.009 0.000 1.704 310 C CB -1.985 25.751 27.740 -0.006 0.000 1.672 310 C HN 0.235 8.219 8.230 -0.014 0.237 0.582 311 G N 0.496 109.291 108.800 -0.009 0.000 2.380 311 G HA2 0.043 4.000 3.960 -0.006 0.000 0.262 311 G HA3 0.043 3.998 3.960 -0.009 0.000 0.262 311 G C -1.372 173.523 174.900 -0.007 0.000 1.243 311 G CA -0.023 45.072 45.100 -0.008 0.000 0.865 311 G HN -0.397 7.759 8.290 -0.012 0.127 0.513 312 T N 4.095 118.646 114.554 -0.005 0.000 2.752 312 T HA -0.030 4.317 4.350 -0.005 0.000 0.295 312 T C 0.643 175.340 174.700 -0.005 0.000 0.923 312 T CA 0.488 62.585 62.100 -0.005 0.000 1.112 312 T CB 0.085 68.951 68.868 -0.004 0.000 0.884 312 T HN -0.098 8.139 8.240 -0.005 0.000 0.525 313 R N 0.000 120.497 120.500 -0.005 0.000 0.000 313 R HA 0.000 4.337 4.340 -0.006 0.000 0.000 313 R CA 0.000 56.097 56.100 -0.005 0.000 0.000 313 R CB 0.000 30.297 30.300 -0.006 0.000 0.000 313 R HN 0.000 8.267 8.270 -0.006 0.000 0.000