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 1pes_1_A DATA FIRST_RESID 325 DATA SEQUENCE GEYFTLQIRG RERFEMFREL NEALELKDAQ A 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 325 G HA2 0.000 nan 3.960 nan 0.000 0.244 325 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 325 G C 0.000 174.973 174.900 0.122 0.000 0.946 325 G CA 0.000 45.126 45.100 0.043 0.000 0.502 326 E N -1.343 118.996 120.200 0.231 0.000 2.449 326 E HA 0.200 4.713 4.350 0.273 0.000 0.254 326 E C -1.528 175.283 176.600 0.353 0.000 0.907 326 E CA -0.874 55.719 56.400 0.322 0.000 0.840 326 E CB 2.802 32.702 29.700 0.333 0.000 1.459 326 E HN -0.107 8.403 8.360 0.249 0.000 0.407 327 Y N -0.057 120.347 120.300 0.174 0.000 2.353 327 Y HA 0.135 4.817 4.550 0.220 0.000 0.340 327 Y C -0.663 175.303 175.900 0.109 0.000 0.972 327 Y CA -0.190 58.007 58.100 0.162 0.000 1.157 327 Y CB 0.393 38.880 38.460 0.045 0.000 1.157 327 Y HN 0.079 8.580 8.280 0.369 0.000 0.495 328 F N 4.092 124.063 119.950 0.034 0.000 2.507 328 F HA 0.230 4.786 4.527 0.047 0.000 0.327 328 F C -0.000 175.821 175.800 0.036 0.000 1.068 328 F CA -0.972 57.044 58.000 0.026 0.000 0.965 328 F CB 1.849 40.834 39.000 -0.024 0.000 1.192 328 F HN 0.179 8.721 8.300 0.403 0.000 0.476 329 T N 3.058 117.712 114.554 0.167 0.000 2.807 329 T HA 0.173 4.604 4.350 0.136 0.000 0.279 329 T C -0.712 174.051 174.700 0.106 0.000 0.993 329 T CA -0.146 62.027 62.100 0.121 0.000 0.970 329 T CB 1.049 69.962 68.868 0.076 0.000 0.950 329 T HN 0.139 8.449 8.240 0.116 0.000 0.441 330 L N 5.600 126.882 121.223 0.099 0.000 2.335 330 L HA 0.190 4.561 4.340 0.050 0.000 0.268 330 L C -1.131 175.815 176.870 0.126 0.000 1.037 330 L CA -0.294 54.588 54.840 0.070 0.000 0.895 330 L CB 0.605 42.657 42.059 -0.011 0.000 1.266 330 L HN 0.355 8.656 8.230 0.118 0.000 0.439 331 Q N 3.255 123.113 119.800 0.097 0.000 2.323 331 Q HA 0.048 4.447 4.340 0.099 0.000 0.257 331 Q C -0.575 175.492 176.000 0.113 0.000 1.022 331 Q CA -0.279 55.579 55.803 0.091 0.000 0.919 331 Q CB 0.443 29.210 28.738 0.049 0.000 1.220 331 Q HN 0.254 8.568 8.270 0.073 0.000 0.427 332 I N 3.972 124.641 120.570 0.166 0.000 2.378 332 I HA 0.101 4.367 4.170 0.161 0.000 0.291 332 I C -0.687 175.497 176.117 0.111 0.000 0.992 332 I CA -0.718 60.699 61.300 0.194 0.000 1.154 332 I CB 1.359 39.581 38.000 0.370 0.000 1.315 332 I HN 0.260 8.580 8.210 0.182 0.000 0.448 333 R N 7.893 128.443 120.500 0.084 0.000 2.210 333 R HA 0.109 4.458 4.340 0.015 0.000 0.338 333 R C -0.146 176.186 176.300 0.053 0.000 1.062 333 R CA 0.218 56.344 56.100 0.043 0.000 0.902 333 R CB -0.086 30.235 30.300 0.034 0.000 1.050 333 R HN 0.551 8.877 8.270 0.093 0.000 0.461 334 G N 3.860 112.683 108.800 0.037 0.000 2.534 334 G HA2 0.026 4.005 3.960 0.031 0.000 0.142 334 G HA3 0.026 4.027 3.960 0.069 0.000 0.142 334 G C -1.812 173.115 174.900 0.045 0.000 1.178 334 G CA 0.115 45.243 45.100 0.047 0.000 1.037 334 G HN -0.256 8.038 8.290 0.007 0.000 0.474 335 R N -0.963 119.587 120.500 0.083 0.000 3.464 335 R HA 0.025 4.428 4.340 0.104 0.000 0.053 335 R C 0.448 176.832 176.300 0.141 0.000 0.786 335 R CA 0.692 56.852 56.100 0.100 0.000 2.479 335 R CB 0.146 30.476 30.300 0.049 0.000 1.406 335 R HN -0.147 8.176 8.270 0.088 0.000 0.473 336 E N 0.898 121.146 120.200 0.079 0.000 2.028 336 E HA -0.175 4.205 4.350 0.049 0.000 0.191 336 E C 1.966 178.580 176.600 0.022 0.000 0.988 336 E CA 3.008 59.434 56.400 0.044 0.000 0.799 336 E CB -0.140 29.567 29.700 0.011 0.000 0.755 336 E HN 0.279 8.674 8.360 0.058 0.000 0.447 337 R N -1.163 119.348 120.500 0.017 0.000 2.091 337 R HA -0.285 3.946 4.340 -0.181 0.000 0.238 337 R C 2.668 178.959 176.300 -0.015 0.000 1.136 337 R CA 3.624 59.685 56.100 -0.064 0.000 0.959 337 R CB -0.371 29.924 30.300 -0.008 0.000 0.856 337 R HN 0.175 8.466 8.270 0.036 0.000 0.437 338 F N -1.012 118.952 119.950 0.024 0.000 2.161 338 F HA -0.368 4.295 4.527 0.226 0.000 0.300 338 F C 1.296 177.139 175.800 0.072 0.000 1.089 338 F CA 3.488 61.552 58.000 0.107 0.000 1.282 338 F CB -0.209 38.842 39.000 0.086 0.000 1.010 338 F HN 0.139 8.608 8.300 0.288 0.004 0.485 339 E N -0.938 119.281 120.200 0.032 0.000 2.072 339 E HA -0.462 3.822 4.350 -0.110 0.000 0.191 339 E C 2.251 178.757 176.600 -0.157 0.000 0.985 339 E CA 2.935 59.294 56.400 -0.068 0.000 0.801 339 E CB -0.349 29.365 29.700 0.023 0.000 0.750 339 E HN -0.752 7.594 8.360 0.162 0.111 0.452 340 M N 0.030 119.517 119.600 -0.188 0.000 2.110 340 M HA -0.490 3.883 4.480 -0.178 0.000 0.257 340 M C 2.179 178.337 176.300 -0.236 0.000 1.071 340 M CA 4.613 59.757 55.300 -0.259 0.000 1.096 340 M CB 0.115 32.462 32.600 -0.421 0.000 1.300 340 M HN -0.305 7.814 8.290 -0.160 0.075 0.411 341 F N -2.918 116.931 119.950 -0.169 0.000 2.161 341 F HA -0.350 4.098 4.527 -0.131 0.000 0.300 341 F C 2.245 177.891 175.800 -0.256 0.000 1.089 341 F CA 2.591 60.474 58.000 -0.194 0.000 1.282 341 F CB -0.992 37.882 39.000 -0.210 0.000 1.010 341 F HN -0.575 7.457 8.300 -0.446 0.000 0.485 342 R N -1.263 119.115 120.500 -0.202 0.000 2.105 342 R HA -0.460 3.725 4.340 -0.259 0.000 0.239 342 R C 2.200 178.439 176.300 -0.101 0.000 1.135 342 R CA 3.812 59.767 56.100 -0.243 0.000 0.967 342 R CB -0.464 29.646 30.300 -0.317 0.000 0.861 342 R HN -0.203 7.784 8.270 -0.298 0.105 0.442 343 E N 0.143 120.297 120.200 -0.077 0.000 2.028 343 E HA -0.215 4.111 4.350 -0.039 0.000 0.190 343 E C 2.387 178.973 176.600 -0.023 0.000 0.984 343 E CA 3.142 59.515 56.400 -0.044 0.000 0.800 343 E CB -0.458 29.213 29.700 -0.048 0.000 0.758 343 E HN -0.343 7.836 8.360 -0.098 0.123 0.448 344 L N -1.971 119.251 121.223 -0.001 0.000 2.261 344 L HA -0.308 4.036 4.340 0.006 0.000 0.216 344 L C 2.711 179.582 176.870 0.002 0.000 1.114 344 L CA 2.342 57.194 54.840 0.019 0.000 0.777 344 L CB -1.663 40.445 42.059 0.082 0.000 0.910 344 L HN -0.473 7.757 8.230 -0.000 0.000 0.440 345 N N -0.615 118.078 118.700 -0.011 0.000 2.333 345 N HA -0.146 4.573 4.740 -0.034 0.000 0.178 345 N C 2.334 177.827 175.510 -0.027 0.000 1.018 345 N CA 2.690 55.721 53.050 -0.031 0.000 0.882 345 N CB 0.048 38.504 38.487 -0.052 0.000 0.984 345 N HN 0.065 8.274 8.380 -0.013 0.163 0.434 346 E N 1.234 121.419 120.200 -0.025 0.000 2.106 346 E HA -0.324 4.018 4.350 -0.013 0.000 0.192 346 E C 1.877 178.469 176.600 -0.014 0.000 0.984 346 E CA 3.228 59.618 56.400 -0.016 0.000 0.806 346 E CB -0.013 29.679 29.700 -0.015 0.000 0.750 346 E HN -0.250 7.980 8.360 -0.029 0.112 0.458 347 A N -0.803 122.008 122.820 -0.015 0.000 1.854 347 A HA -0.173 4.140 4.320 -0.012 0.000 0.214 347 A C 1.922 179.496 177.584 -0.017 0.000 1.192 347 A CA 3.015 55.044 52.037 -0.014 0.000 0.611 347 A CB -0.597 18.396 19.000 -0.013 0.000 0.832 347 A HN -0.428 7.712 8.150 -0.016 0.000 0.442 348 L N -1.945 119.266 121.223 -0.021 0.000 1.990 348 L HA -0.540 3.784 4.340 -0.026 0.000 0.213 348 L C 2.276 179.129 176.870 -0.029 0.000 1.072 348 L CA 3.259 58.082 54.840 -0.028 0.000 0.755 348 L CB -0.433 41.604 42.059 -0.037 0.000 0.889 348 L HN -0.615 7.604 8.230 -0.019 0.000 0.432 349 E N -1.122 119.061 120.200 -0.028 0.000 2.209 349 E HA -0.332 4.000 4.350 -0.030 0.000 0.196 349 E C 2.361 178.952 176.600 -0.016 0.000 0.993 349 E CA 3.240 59.626 56.400 -0.024 0.000 0.819 349 E CB 0.017 29.706 29.700 -0.018 0.000 0.745 349 E HN -0.526 7.817 8.360 -0.028 0.000 0.477 350 L N -2.552 118.663 121.223 -0.013 0.000 2.141 350 L HA -0.182 4.154 4.340 -0.006 0.000 0.209 350 L C 1.332 178.196 176.870 -0.010 0.000 1.094 350 L CA 2.784 57.619 54.840 -0.009 0.000 0.763 350 L CB -0.442 41.612 42.059 -0.008 0.000 0.908 350 L HN -0.889 7.179 8.230 -0.015 0.154 0.437 351 K N -0.493 119.898 120.400 -0.014 0.000 2.097 351 K HA -0.338 3.975 4.320 -0.012 0.000 0.205 351 K C 1.551 178.142 176.600 -0.014 0.000 1.050 351 K CA 3.147 59.425 56.287 -0.015 0.000 0.938 351 K CB -0.342 32.147 32.500 -0.019 0.000 0.718 351 K HN -0.241 7.857 8.250 -0.017 0.142 0.442 352 D N -2.163 118.227 120.400 -0.017 0.000 2.178 352 D HA -0.135 4.496 4.640 -0.016 0.000 0.202 352 D C 1.383 177.678 176.300 -0.008 0.000 0.974 352 D CA 2.158 56.149 54.000 -0.015 0.000 0.841 352 D CB 0.066 40.855 40.800 -0.020 0.000 0.953 352 D HN -0.618 7.644 8.370 -0.019 0.097 0.478 353 A N -1.668 121.148 122.820 -0.006 0.000 2.123 353 A HA -0.031 4.290 4.320 0.000 0.000 0.214 353 A C 0.558 178.141 177.584 -0.002 0.000 1.152 353 A CA 0.422 52.459 52.037 -0.002 0.000 0.728 353 A CB 0.440 19.440 19.000 0.000 0.000 0.814 353 A HN -0.691 7.332 8.150 -0.008 0.122 0.464 354 Q N -0.914 118.884 119.800 -0.004 0.000 2.326 354 Q HA -0.225 4.113 4.340 -0.003 0.000 0.314 354 Q C -1.192 174.806 176.000 -0.003 0.000 1.091 354 Q CA 1.036 56.837 55.803 -0.004 0.000 0.974 354 Q CB 0.590 29.325 28.738 -0.006 0.000 1.220 354 Q HN -0.368 7.741 8.270 -0.006 0.158 0.398 355 A N 0.000 122.819 122.820 -0.002 0.000 2.254 355 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 355 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 355 A CB 0.000 19.000 19.000 0.000 0.000 0.831 355 A HN 0.000 8.149 8.150 -0.002 0.000 0.486