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 1l1k_1_A DATA FIRST_RESID 1 DATA SEQUENCE KKAVINGEQI RSISDLHQTL 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 1 K HA 0.000 4.320 4.320 0.000 0.000 0.191 1 K C 0.000 176.600 176.600 0.000 0.000 0.988 1 K CA 0.000 56.287 56.287 0.000 0.000 0.838 1 K CB 0.000 32.500 32.500 0.000 0.000 1.064 2 K N 1.550 121.950 120.400 0.000 0.000 2.502 2 K HA 0.387 4.707 4.320 0.001 0.000 0.257 2 K C -1.737 174.863 176.600 0.000 0.000 0.938 2 K CA -0.863 55.425 56.287 0.000 0.000 0.819 2 K CB 2.013 34.513 32.500 0.000 0.000 1.333 2 K HN -0.028 8.223 8.250 0.000 0.000 0.434 3 A N 3.184 126.004 122.820 0.000 0.000 2.350 3 A HA 0.474 4.794 4.320 0.000 0.000 0.324 3 A C -0.599 176.985 177.584 0.000 0.000 1.118 3 A CA -0.714 51.323 52.037 0.000 0.000 0.783 3 A CB 1.028 20.028 19.000 0.000 0.000 1.236 3 A HN 0.339 8.489 8.150 0.001 0.000 0.457 4 V N 0.664 120.578 119.914 0.000 0.000 2.953 4 V HA 0.203 4.324 4.120 0.001 0.000 0.304 4 V C -0.265 175.829 176.094 0.000 0.000 1.073 4 V CA 0.411 62.711 62.300 0.000 0.000 1.064 4 V CB 0.745 32.568 31.823 0.000 0.000 1.047 4 V HN 0.206 8.397 8.190 0.000 0.000 0.478 5 I N 2.117 122.688 120.570 0.001 0.000 2.649 5 I HA 0.150 4.321 4.170 0.000 0.000 0.289 5 I C -1.271 174.847 176.117 0.001 0.000 1.222 5 I CA -0.722 60.578 61.300 0.001 0.000 1.046 5 I CB 1.641 39.641 38.000 0.001 0.000 1.272 5 I HN -0.070 8.140 8.210 0.001 0.000 0.425 6 N N 6.159 124.859 118.700 0.001 0.000 2.354 6 N HA 0.345 5.086 4.740 0.001 0.000 0.287 6 N C -1.153 174.357 175.510 0.001 0.000 1.016 6 N CA -0.137 52.913 53.050 0.001 0.000 0.871 6 N CB 0.988 39.476 38.487 0.000 0.000 1.299 6 N HN 0.290 8.671 8.380 0.000 0.000 0.482 7 G N 2.248 111.049 108.800 0.001 0.000 2.258 7 G HA2 -0.208 3.752 3.960 0.001 0.000 0.182 7 G HA3 -0.208 3.752 3.960 0.001 0.000 0.182 7 G C -1.560 173.341 174.900 0.001 0.000 1.790 7 G CA -0.451 44.650 45.100 0.001 0.000 1.128 7 G HN 0.098 8.388 8.290 0.001 0.000 0.606 8 E N 0.542 120.742 120.200 0.001 0.000 2.191 8 E HA 0.376 4.727 4.350 0.001 0.000 0.274 8 E C -1.303 175.297 176.600 0.001 0.000 0.948 8 E CA -0.633 55.768 56.400 0.001 0.000 0.802 8 E CB 1.535 31.236 29.700 0.001 0.000 1.137 8 E HN -0.028 8.333 8.360 0.001 0.000 0.397 9 Q N 3.660 123.461 119.800 0.002 0.000 2.507 9 Q HA 0.130 4.471 4.340 0.002 0.000 0.248 9 Q C -1.130 174.871 176.000 0.002 0.000 0.941 9 Q CA 0.163 55.967 55.803 0.002 0.000 1.003 9 Q CB 0.970 29.709 28.738 0.002 0.000 1.517 9 Q HN 0.335 8.606 8.270 0.002 0.000 0.443 10 I N 2.302 122.874 120.570 0.003 0.000 2.966 10 I HA 0.284 4.456 4.170 0.003 0.000 0.323 10 I C -0.066 176.054 176.117 0.004 0.000 1.253 10 I CA -0.330 60.972 61.300 0.003 0.000 1.089 10 I CB -0.368 37.634 38.000 0.003 0.000 1.812 10 I HN 0.275 8.487 8.210 0.002 0.000 0.534 11 R N 3.985 124.487 120.500 0.004 0.000 3.192 11 R HA 0.029 4.371 4.340 0.004 0.000 0.264 11 R C -0.433 175.870 176.300 0.006 0.000 1.464 11 R CA -0.023 56.080 56.100 0.004 0.000 1.309 11 R CB -0.784 29.519 30.300 0.004 0.000 1.283 11 R HN 0.058 8.274 8.270 0.004 0.056 0.584 12 S N -0.001 115.702 115.700 0.006 0.000 3.363 12 S HA 0.136 4.611 4.470 0.009 0.000 0.267 12 S C -0.617 173.988 174.600 0.009 0.000 1.288 12 S CA -0.230 57.974 58.200 0.008 0.000 0.948 12 S CB -0.814 62.391 63.200 0.008 0.000 1.397 12 S HN -0.571 7.636 8.310 0.005 0.106 0.493 13 I N 5.094 125.670 120.570 0.010 0.000 2.750 13 I HA 0.134 4.309 4.170 0.008 0.000 0.308 13 I C -0.661 175.464 176.117 0.014 0.000 1.016 13 I CA -0.294 61.012 61.300 0.010 0.000 1.098 13 I CB 1.490 39.495 38.000 0.008 0.000 1.279 13 I HN -0.549 7.666 8.210 0.010 0.000 0.454 14 S N 4.618 120.326 115.700 0.013 0.000 3.471 14 S HA -0.151 4.327 4.470 0.013 0.000 0.577 14 S C -0.886 173.728 174.600 0.023 0.000 0.626 14 S CA 0.476 58.687 58.200 0.017 0.000 1.399 14 S CB 0.306 63.519 63.200 0.021 0.000 0.984 14 S HN 0.140 8.456 8.310 0.010 0.000 0.905 15 D N 5.485 125.895 120.400 0.017 0.000 2.370 15 D HA 0.159 4.815 4.640 0.026 0.000 0.230 15 D C 1.501 177.809 176.300 0.013 0.000 1.143 15 D CA -0.241 53.769 54.000 0.017 0.000 0.834 15 D CB 0.245 41.049 40.800 0.006 0.000 0.944 15 D HN 0.386 8.762 8.370 0.010 0.000 0.504 16 L N 0.488 121.725 121.223 0.023 0.000 2.011 16 L HA -0.347 3.981 4.340 -0.020 0.000 0.225 16 L C 1.066 177.915 176.870 -0.035 0.000 1.084 16 L CA 3.256 58.102 54.840 0.010 0.000 0.791 16 L CB 0.327 42.420 42.059 0.058 0.000 0.898 16 L HN -0.705 7.444 8.230 0.030 0.100 0.440 17 H N -3.724 115.346 119.070 -0.000 0.000 2.503 17 H HA 0.179 4.735 4.556 -0.000 0.000 0.296 17 H C -1.642 173.686 175.328 -0.000 0.000 1.097 17 H CA -0.105 55.943 56.048 -0.000 0.000 1.055 17 H CB 0.161 29.923 29.762 -0.000 0.000 1.580 17 H HN 0.006 8.388 8.280 0.171 0.000 0.546 18 Q N -0.967 118.866 119.800 0.056 0.000 2.683 18 Q HA 0.360 4.729 4.340 0.048 0.000 0.302 18 Q C -2.300 173.706 176.000 0.009 0.000 1.042 18 Q CA -1.034 54.791 55.803 0.038 0.000 0.773 18 Q CB 3.380 32.141 28.738 0.038 0.000 1.508 18 Q HN 0.220 8.274 8.270 0.025 0.231 0.459 19 T N 0.230 114.790 114.554 0.009 0.000 3.041 19 T HA 0.206 4.571 4.350 -0.004 -0.017 0.321 19 T C -1.651 173.051 174.700 0.003 0.000 1.184 19 T CA -1.501 60.599 62.100 0.001 0.000 1.050 19 T CB 1.145 70.011 68.868 -0.002 0.000 1.159 19 T HN -0.091 8.068 8.240 0.014 0.089 0.469 20 L N 0.000 121.223 121.223 0.001 0.000 0.000 20 L HA 0.000 4.342 4.340 0.003 0.000 0.000 20 L CA 0.000 54.841 54.840 0.002 0.000 0.000 20 L CB 0.000 42.059 42.059 0.001 0.000 0.000 20 L HN 0.000 8.229 8.230 -0.002 0.000 0.000