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 2jxc_1_B DATA FIRST_RESID 301 DATA SEQUENCE PSVTEASPWR ATNPFLNETL QDVQPSPINP FSAFFEEQER 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 P HA 0.000 4.421 4.420 0.001 0.000 0.216 301 P C 0.000 177.302 177.300 0.003 0.000 1.155 301 P CA 0.000 63.101 63.100 0.002 0.000 0.800 301 P CB 0.000 31.701 31.700 0.002 0.000 0.726 302 S N 2.176 117.878 115.700 0.003 0.000 3.530 302 S HA 0.104 4.578 4.470 0.006 0.000 0.279 302 S C -0.032 174.571 174.600 0.006 0.000 1.280 302 S CA 0.436 58.639 58.200 0.005 0.000 0.946 302 S CB -0.407 62.796 63.200 0.005 0.000 1.501 302 S HN -0.069 8.243 8.310 0.002 0.000 0.498 303 V N 4.480 124.399 119.914 0.007 0.000 4.337 303 V HA 0.183 4.309 4.120 0.009 0.000 0.689 303 V C -0.646 175.455 176.094 0.011 0.000 2.062 303 V CA 0.053 62.358 62.300 0.008 0.000 2.964 303 V CB 0.074 31.899 31.823 0.004 0.000 1.062 303 V HN -0.179 7.997 8.190 0.007 0.018 0.630 304 T N 0.453 115.015 114.554 0.013 0.000 2.985 304 T HA -0.128 4.231 4.350 0.015 0.000 0.266 304 T C -0.128 174.585 174.700 0.022 0.000 1.076 304 T CA 1.452 63.561 62.100 0.015 0.000 1.135 304 T CB 0.315 69.191 68.868 0.013 0.000 0.890 304 T HN -0.318 7.929 8.240 0.011 0.000 0.480 305 E N 2.272 122.486 120.200 0.023 0.000 2.101 305 E HA 0.069 4.441 4.350 0.037 0.000 0.260 305 E C -1.857 174.763 176.600 0.033 0.000 0.897 305 E CA -0.501 55.918 56.400 0.031 0.000 0.744 305 E CB -0.142 29.575 29.700 0.029 0.000 1.140 305 E HN -0.136 8.214 8.360 0.019 0.021 0.419 306 A N 6.042 128.887 122.820 0.042 0.000 2.663 306 A HA 0.323 4.659 4.320 0.028 0.000 0.273 306 A C -0.621 176.995 177.584 0.054 0.000 0.932 306 A CA -0.400 51.658 52.037 0.034 0.000 1.055 306 A CB 0.060 19.070 19.000 0.016 0.000 1.206 306 A HN 0.427 8.607 8.150 0.050 0.000 0.485 307 S N 1.679 117.436 115.700 0.095 0.000 2.887 307 S HA -0.132 4.475 4.470 0.228 0.000 0.337 307 S C -1.017 173.673 174.600 0.150 0.000 1.209 307 S CA -0.460 57.848 58.200 0.179 0.000 1.186 307 S CB 0.282 63.598 63.200 0.194 0.000 0.925 307 S HN -0.132 8.229 8.310 0.085 0.000 0.522 308 P HA 0.173 4.516 4.420 -0.129 0.000 0.253 308 P C -1.669 175.420 177.300 -0.351 0.000 1.508 308 P CA -0.437 62.536 63.100 -0.211 0.000 0.883 308 P CB -0.211 31.235 31.700 -0.424 0.000 1.519 309 W N -0.964 120.352 121.300 0.028 0.000 2.869 309 W HA 0.243 4.920 4.660 0.027 0.000 0.345 309 W C -0.650 175.887 176.519 0.029 0.000 1.191 309 W CA -0.968 56.397 57.345 0.033 0.000 1.104 309 W CB 2.355 31.847 29.460 0.054 0.000 1.471 309 W HN -0.799 7.468 8.180 0.336 0.115 0.612 310 R N -1.017 119.675 120.500 0.319 0.000 2.702 310 R HA 0.191 4.605 4.340 0.124 0.000 0.314 310 R C 0.590 176.974 176.300 0.140 0.000 1.152 310 R CA -1.303 54.899 56.100 0.170 0.000 1.097 310 R CB -1.420 28.963 30.300 0.138 0.000 1.343 310 R HN 0.334 8.876 8.270 0.453 0.000 0.575 311 A N -1.492 121.421 122.820 0.154 0.000 3.870 311 A HA -0.349 4.029 4.320 0.098 0.000 0.246 311 A C -0.173 177.454 177.584 0.072 0.000 0.669 311 A CA 1.981 54.076 52.037 0.098 0.000 1.221 311 A CB -2.273 16.768 19.000 0.069 0.000 1.199 311 A HN 0.318 8.496 8.150 0.213 0.100 0.685 312 T N -2.567 112.035 114.554 0.080 0.000 3.072 312 T HA -0.170 4.203 4.350 0.037 0.000 0.266 312 T C 0.272 174.996 174.700 0.039 0.000 1.127 312 T CA 0.883 63.016 62.100 0.055 0.000 1.107 312 T CB 0.230 69.137 68.868 0.064 0.000 0.910 312 T HN -0.121 8.045 8.240 0.101 0.135 0.513 313 N N 2.155 120.881 118.700 0.044 0.000 2.455 313 N HA 0.104 4.846 4.740 0.002 0.000 0.280 313 N C -1.079 174.371 175.510 -0.100 0.000 1.055 313 N CA -2.342 50.689 53.050 -0.032 0.000 0.961 313 N CB 1.298 39.686 38.487 -0.165 0.000 1.121 313 N HN -0.374 7.976 8.380 0.088 0.082 0.476 314 P HA 0.337 4.627 4.420 -0.217 0.000 0.261 314 P C -1.637 175.349 177.300 -0.523 0.000 1.352 314 P CA 0.256 63.163 63.100 -0.323 0.000 0.891 314 P CB 0.156 31.626 31.700 -0.383 0.000 1.383 315 F N -3.721 116.006 119.950 -0.372 0.000 2.727 315 F HA 0.064 4.428 4.527 -0.271 0.000 0.302 315 F C 0.201 175.692 175.800 -0.514 0.000 1.107 315 F CA 0.547 58.281 58.000 -0.443 0.000 1.277 315 F CB 1.022 39.674 39.000 -0.580 0.000 1.079 315 F HN -0.433 7.954 8.300 -0.208 -0.211 0.594 316 L N -6.462 114.543 121.223 -0.363 0.000 2.450 316 L HA -0.121 4.254 4.340 0.058 0.000 0.224 316 L C 0.135 177.054 176.870 0.082 0.000 1.149 316 L CA 1.586 56.419 54.840 -0.012 0.000 0.816 316 L CB -0.678 41.555 42.059 0.290 0.000 0.932 316 L HN -0.771 7.382 8.230 -0.370 -0.146 0.449 317 N N -0.817 117.874 118.700 -0.015 0.000 3.331 317 N HA 0.000 4.761 4.740 0.034 0.000 0.303 317 N C -1.053 174.459 175.510 0.003 0.000 1.326 317 N CA -0.207 52.842 53.050 -0.001 0.000 1.207 317 N CB -1.376 37.087 38.487 -0.041 0.000 1.477 317 N HN -0.043 8.213 8.380 -0.090 0.069 0.541 318 E N 0.244 120.475 120.200 0.051 0.000 2.301 318 E HA 0.082 4.454 4.350 0.036 0.000 0.275 318 E C -0.565 176.065 176.600 0.051 0.000 1.030 318 E CA -0.608 55.827 56.400 0.059 0.000 0.852 318 E CB 0.138 29.903 29.700 0.109 0.000 1.060 318 E HN -0.743 7.618 8.360 0.092 0.055 0.401 319 T N 1.619 116.195 114.554 0.037 0.000 3.967 319 T HA -0.419 3.968 4.350 0.024 -0.023 0.366 319 T C -0.964 173.748 174.700 0.021 0.000 0.759 319 T CA 1.543 63.661 62.100 0.029 0.000 1.971 319 T CB -1.524 67.366 68.868 0.037 0.000 1.806 319 T HN 0.385 8.993 8.240 0.034 -0.348 0.825 320 L N -6.064 115.165 121.223 0.011 0.000 2.598 320 L HA 0.331 4.675 4.340 0.007 0.000 0.284 320 L C -0.401 176.466 176.870 -0.005 0.000 1.073 320 L CA 1.771 56.614 54.840 0.005 0.000 1.361 320 L CB 1.615 43.679 42.059 0.009 0.000 2.544 320 L HN -0.065 8.445 8.230 0.007 -0.275 0.561 321 Q N -1.540 118.251 119.800 -0.015 0.000 2.375 321 Q HA 0.181 4.508 4.340 -0.021 0.000 0.261 321 Q C -1.715 174.259 176.000 -0.045 0.000 0.741 321 Q CA 0.915 56.702 55.803 -0.027 0.000 1.041 321 Q CB 1.143 29.863 28.738 -0.030 0.000 1.393 321 Q HN -0.047 8.214 8.270 -0.014 0.000 0.369 322 D N -2.794 117.584 120.400 -0.036 0.000 2.455 322 D HA 0.003 4.587 4.640 -0.093 0.000 0.228 322 D C -0.026 176.254 176.300 -0.032 0.000 1.070 322 D CA 0.147 54.117 54.000 -0.051 0.000 0.881 322 D CB 1.226 42.011 40.800 -0.025 0.000 1.087 322 D HN -0.101 8.258 8.370 -0.019 0.000 0.498 323 V N 2.127 122.033 119.914 -0.014 0.000 2.304 323 V HA -0.187 3.938 4.120 0.007 0.000 0.239 323 V C -0.460 175.630 176.094 -0.008 0.000 1.201 323 V CA 1.311 63.609 62.300 -0.003 0.000 1.254 323 V CB -1.322 30.501 31.823 0.000 0.000 1.335 323 V HN -0.313 7.870 8.190 -0.012 0.000 0.491 324 Q N 6.046 125.840 119.800 -0.009 0.000 3.180 324 Q HA 0.269 4.606 4.340 -0.006 0.000 0.317 324 Q C -2.397 173.608 176.000 0.008 0.000 0.824 324 Q CA -1.983 53.815 55.803 -0.010 0.000 0.926 324 Q CB 0.449 29.168 28.738 -0.032 0.000 1.487 324 Q HN -0.254 7.991 8.270 -0.005 0.022 0.389 325 P HA 0.074 4.535 4.420 0.068 0.000 0.276 325 P C -1.170 176.159 177.300 0.048 0.000 1.243 325 P CA 0.191 63.322 63.100 0.052 0.000 0.768 325 P CB 0.564 32.298 31.700 0.056 0.000 0.856 326 S N 4.576 120.310 115.700 0.056 0.000 2.508 326 S HA 0.269 4.757 4.470 0.029 0.000 0.284 326 S C -1.108 173.523 174.600 0.052 0.000 1.192 326 S CA -2.084 56.141 58.200 0.041 0.000 1.070 326 S CB 0.383 63.600 63.200 0.028 0.000 1.004 326 S HN -0.016 8.336 8.310 0.071 0.000 0.493 327 P HA 0.184 4.641 4.420 0.060 0.000 0.261 327 P C -1.486 175.821 177.300 0.011 0.000 1.650 327 P CA 0.416 63.538 63.100 0.037 0.000 0.846 327 P CB -1.016 30.700 31.700 0.027 0.000 1.758 328 I N -1.844 118.728 120.570 0.004 0.000 3.941 328 I HA -0.035 4.111 4.170 -0.040 0.000 0.335 328 I C -0.279 175.787 176.117 -0.086 0.000 1.402 328 I CA -0.705 60.575 61.300 -0.034 0.000 1.112 328 I CB -0.394 37.590 38.000 -0.026 0.000 1.043 328 I HN -0.126 7.963 8.210 0.025 0.136 0.395 329 N N 2.528 121.192 118.700 -0.061 0.000 2.447 329 N HA 0.013 4.630 4.740 -0.204 0.000 0.263 329 N C -1.323 173.987 175.510 -0.333 0.000 1.226 329 N CA -1.061 51.899 53.050 -0.149 0.000 0.906 329 N CB -0.401 38.120 38.487 0.057 0.000 1.060 329 N HN -0.357 7.934 8.380 0.001 0.090 0.468 330 P HA 0.106 4.276 4.420 -0.417 0.000 0.255 330 P C -1.500 175.396 177.300 -0.674 0.000 1.248 330 P CA 0.333 63.017 63.100 -0.694 0.000 0.807 330 P CB 0.474 31.700 31.700 -0.790 0.000 1.150 331 F N -3.144 116.682 119.950 -0.206 0.000 2.668 331 F HA 0.299 4.662 4.527 -0.273 0.000 0.301 331 F C 0.419 175.726 175.800 -0.823 0.000 1.106 331 F CA -2.368 55.423 58.000 -0.349 0.000 1.289 331 F CB -0.994 37.898 39.000 -0.181 0.000 1.006 331 F HN -0.259 7.585 8.300 -0.576 0.110 0.535 332 S N 1.677 117.140 115.700 -0.394 0.000 2.370 332 S HA -0.352 3.989 4.470 -0.215 0.000 0.226 332 S C 1.257 175.734 174.600 -0.205 0.000 1.033 332 S CA 3.705 61.747 58.200 -0.263 0.000 1.011 332 S CB -0.152 62.971 63.200 -0.128 0.000 0.852 332 S HN -0.213 7.811 8.310 -0.321 0.093 0.457 333 A N -0.267 122.421 122.820 -0.219 0.000 1.970 333 A HA -0.070 4.213 4.320 -0.062 0.000 0.216 333 A C 1.938 179.492 177.584 -0.051 0.000 1.170 333 A CA 2.104 54.059 52.037 -0.137 0.000 0.645 333 A CB -0.413 18.474 19.000 -0.188 0.000 0.816 333 A HN 0.227 8.209 8.150 -0.279 0.000 0.447 334 F N -1.999 117.855 119.950 -0.160 0.000 2.120 334 F HA -0.337 4.177 4.527 -0.022 0.000 0.300 334 F C 1.718 177.555 175.800 0.061 0.000 1.095 334 F CA 2.163 60.107 58.000 -0.093 0.000 1.249 334 F CB -0.422 38.483 39.000 -0.159 0.000 0.995 334 F HN -0.356 7.699 8.300 -0.271 0.082 0.480 335 F N -4.651 115.459 119.950 0.266 0.000 2.502 335 F HA -0.190 4.413 4.527 0.128 0.000 0.298 335 F C 1.569 177.432 175.800 0.106 0.000 1.111 335 F CA 0.460 58.552 58.000 0.152 0.000 1.445 335 F CB -1.015 38.064 39.000 0.131 0.000 1.081 335 F HN -0.542 7.621 8.300 -0.201 0.017 0.558 336 E N -0.620 119.727 120.200 0.244 0.000 2.230 336 E HA -0.162 4.278 4.350 0.149 0.000 0.192 336 E C 0.834 177.509 176.600 0.125 0.000 0.987 336 E CA 1.710 58.200 56.400 0.150 0.000 0.841 336 E CB 0.506 30.261 29.700 0.092 0.000 0.783 336 E HN -0.424 7.869 8.360 0.200 0.187 0.481 337 E N -1.338 118.949 120.200 0.145 0.000 2.075 337 E HA -0.149 4.255 4.350 0.091 0.000 0.193 337 E C 1.260 177.932 176.600 0.121 0.000 0.950 337 E CA 1.506 57.978 56.400 0.121 0.000 0.859 337 E CB 1.436 31.214 29.700 0.129 0.000 0.846 337 E HN -0.617 7.747 8.360 0.180 0.104 0.467 338 Q N -3.892 116.000 119.800 0.154 0.000 2.070 338 Q HA -0.460 3.948 4.340 0.114 0.000 0.177 338 Q C 0.071 176.106 176.000 0.059 0.000 2.921 338 Q CA 2.516 58.385 55.803 0.109 0.000 0.206 338 Q CB -1.570 27.227 28.738 0.099 0.000 0.258 338 Q HN 0.012 8.407 8.270 0.208 0.000 0.373 339 E N 2.997 123.228 120.200 0.051 0.000 2.129 339 E HA -0.060 4.301 4.350 0.019 0.000 0.283 339 E C -1.255 175.366 176.600 0.034 0.000 1.080 339 E CA 0.093 56.511 56.400 0.031 0.000 0.867 339 E CB 0.471 30.187 29.700 0.026 0.000 1.056 339 E HN -0.033 8.303 8.360 0.060 0.061 0.404 340 R N 0.000 120.515 120.500 0.024 0.000 2.786 340 R HA 0.000 4.355 4.340 0.025 0.000 0.208 340 R CA 0.000 56.116 56.100 0.027 0.000 0.921 340 R CB 0.000 30.328 30.300 0.047 0.000 0.687 340 R HN 0.000 8.278 8.270 0.013 0.000 0.535