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 1hlt_1_R DATA FIRST_RESID 408 DATA SEQUENCE ECPEGYILDD GFICTDI 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 408 E HA 0.000 nan 4.350 nan 0.000 0.291 408 E C 0.000 176.580 176.600 -0.033 0.000 1.382 408 E CA 0.000 56.385 56.400 -0.024 0.000 0.976 408 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 409 C N 0.579 119.860 119.300 -0.032 0.000 3.230 409 C HA 0.773 5.230 4.460 -0.004 0.000 0.376 409 C C -2.529 172.450 174.990 -0.019 0.000 1.956 409 C CA -1.389 57.614 59.018 -0.025 0.000 1.141 409 C CB 0.184 27.917 27.740 -0.011 0.000 2.302 409 C HN 0.104 nan 8.230 nan 0.000 0.422 410 P HA 0.431 nan 4.420 nan 0.000 0.263 410 P C 0.619 177.927 177.300 0.013 0.000 1.175 410 P CA 2.736 65.837 63.100 0.001 0.000 0.761 410 P CB 0.335 32.037 31.700 0.003 0.000 0.794 411 E N 0.226 120.438 120.200 0.020 0.000 4.908 411 E HA -0.236 4.112 4.350 -0.004 0.000 0.164 411 E C 1.145 177.787 176.600 0.069 0.000 1.196 411 E CA 1.634 58.058 56.400 0.039 0.000 2.347 411 E CB -2.429 nan 29.700 nan 0.000 1.786 411 E HN 0.927 nan 8.360 nan 0.000 0.456 412 G N -1.500 107.335 108.800 0.057 0.000 2.939 412 G HA2 0.372 4.330 3.960 -0.004 0.000 0.257 412 G HA3 0.372 4.330 3.960 -0.004 0.000 0.257 412 G C 0.109 175.081 174.900 0.121 0.000 1.259 412 G CA 0.877 46.026 45.100 0.082 0.000 0.928 412 G HN 1.410 nan 8.290 nan 0.000 0.615 413 Y N -1.270 119.040 120.300 0.016 0.000 2.376 413 Y HA 0.237 4.787 4.550 0.001 0.000 0.321 413 Y C -0.229 175.688 175.900 0.029 0.000 1.189 413 Y CA -1.073 57.040 58.100 0.021 0.000 1.069 413 Y CB 1.324 39.794 38.460 0.017 0.000 1.292 413 Y HN 0.408 nan 8.280 nan 0.000 0.430 414 I N 6.538 127.187 120.570 0.132 0.000 2.505 414 I HA 0.019 4.187 4.170 -0.004 0.000 0.287 414 I C 0.156 176.424 176.117 0.252 0.000 1.104 414 I CA 0.338 61.728 61.300 0.151 0.000 1.387 414 I CB 0.184 38.218 38.000 0.057 0.000 1.404 414 I HN 0.555 nan 8.210 nan 0.000 0.528 415 L N 6.368 127.701 121.223 0.184 0.000 2.874 415 L HA 0.350 4.687 4.340 -0.004 0.000 0.229 415 L C 0.519 177.490 176.870 0.168 0.000 1.200 415 L CA 0.095 55.023 54.840 0.146 0.000 0.976 415 L CB 0.452 42.559 42.059 0.081 0.000 1.887 415 L HN 0.639 nan 8.230 nan 0.000 0.543 416 D N -0.672 119.804 120.400 0.128 0.000 2.849 416 D HA 0.179 4.817 4.640 -0.004 0.000 0.314 416 D C -1.346 175.008 176.300 0.090 0.000 1.210 416 D CA -0.189 53.941 54.000 0.216 0.000 0.756 416 D CB 0.319 41.250 40.800 0.218 0.000 1.222 416 D HN 0.244 nan 8.370 nan 0.000 0.521 417 D N 0.464 120.788 120.400 -0.126 0.000 2.634 417 D HA 0.378 5.016 4.640 -0.004 0.000 0.236 417 D C 0.606 176.624 176.300 -0.470 0.000 1.323 417 D CA 0.339 54.182 54.000 -0.261 0.000 0.884 417 D CB 0.418 41.153 40.800 -0.109 0.000 1.496 417 D HN 0.484 nan 8.370 nan 0.000 0.525 418 G N 2.192 110.310 108.800 -1.137 0.000 2.203 418 G HA2 -0.307 3.650 3.960 -0.004 0.000 0.231 418 G HA3 -0.307 3.650 3.960 -0.004 0.000 0.231 418 G C 0.575 174.948 174.900 -0.879 0.000 1.058 418 G CA -0.272 44.207 45.100 -1.035 0.000 0.781 418 G HN 0.388 nan 8.290 nan 0.000 0.496 419 F N -1.160 118.799 119.950 0.014 0.000 2.522 419 F HA -0.214 4.310 4.527 -0.005 0.000 0.172 419 F C 1.407 177.218 175.800 0.018 0.000 1.120 419 F CA 0.155 58.166 58.000 0.018 0.000 0.726 419 F CB -2.136 36.872 39.000 0.013 0.000 0.538 419 F HN 0.417 nan 8.300 nan 0.000 0.796 420 I N -2.075 118.465 120.570 -0.051 0.000 2.892 420 I HA 0.081 4.249 4.170 -0.004 0.000 0.287 420 I C 0.778 176.922 176.117 0.044 0.000 1.205 420 I CA -1.244 60.050 61.300 -0.010 0.000 1.409 420 I CB -0.511 37.456 38.000 -0.054 0.000 1.367 420 I HN 0.100 nan 8.210 nan 0.000 0.597 421 C N 3.404 122.731 119.300 0.045 0.000 2.536 421 C HA 0.491 4.949 4.460 -0.004 0.000 0.396 421 C C 0.912 175.938 174.990 0.061 0.000 1.279 421 C CA -0.108 58.946 59.018 0.061 0.000 2.148 421 C CB 0.380 28.145 27.740 0.042 0.000 2.584 421 C HN 0.866 nan 8.230 nan 0.000 0.579 422 T N 2.502 117.111 114.554 0.092 0.000 2.779 422 T HA 0.311 4.658 4.350 -0.004 0.000 0.280 422 T C -0.924 173.827 174.700 0.085 0.000 0.987 422 T CA -0.370 61.775 62.100 0.075 0.000 0.966 422 T CB 0.246 69.156 68.868 0.069 0.000 0.933 422 T HN 0.689 nan 8.240 nan 0.000 0.442 423 D N 4.222 124.656 120.400 0.056 0.000 2.329 423 D HA 0.427 5.065 4.640 -0.004 0.000 0.232 423 D C 0.651 176.979 176.300 0.047 0.000 1.088 423 D CA -0.372 53.662 54.000 0.057 0.000 0.835 423 D CB 0.774 41.597 40.800 0.040 0.000 1.078 423 D HN 0.630 nan 8.370 nan 0.000 0.495 424 I N 0.000 120.606 120.570 0.060 0.000 0.000 424 I HA 0.000 4.168 4.170 -0.004 0.000 0.000 424 I CA 0.000 61.325 61.300 0.042 0.000 0.000 424 I CB 0.000 38.027 38.000 0.044 0.000 0.000 424 I HN 0.000 nan 8.210 nan 0.000 0.000