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 2uzu_1_I DATA FIRST_RESID 5 DATA SEQUENCE TTYADFIASG RTGRRNAIHD 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.756 174.700 0.093 0.000 1.109 5 T CA 0.000 62.151 62.100 0.084 0.000 1.349 5 T CB 0.000 68.945 68.868 0.127 0.000 0.612 6 T N 1.071 115.683 114.554 0.097 0.000 2.699 6 T HA -0.145 4.206 4.350 0.002 0.000 0.268 6 T C 1.397 176.187 174.700 0.149 0.000 1.036 6 T CA 2.239 64.399 62.100 0.100 0.000 1.147 6 T CB -0.715 68.199 68.868 0.078 0.000 0.862 6 T HN 0.708 nan 8.240 nan 0.000 0.446 7 Y N 2.293 122.635 120.300 0.070 0.000 2.165 7 Y HA -0.088 4.463 4.550 0.000 0.000 0.286 7 Y C 2.493 178.474 175.900 0.135 0.000 1.155 7 Y CA 0.922 59.085 58.100 0.106 0.000 1.164 7 Y CB -0.867 37.633 38.460 0.066 0.000 0.978 7 Y HN 0.179 nan 8.280 nan 0.000 0.513 8 A N 0.373 123.146 122.820 -0.079 0.000 1.877 8 A HA -0.180 4.141 4.320 0.002 0.000 0.216 8 A C 1.975 179.485 177.584 -0.124 0.000 1.186 8 A CA 1.880 53.812 52.037 -0.175 0.000 0.620 8 A CB -0.906 18.082 19.000 -0.019 0.000 0.822 8 A HN 0.576 nan 8.150 nan 0.000 0.443 9 D N -1.036 119.349 120.400 -0.024 0.000 2.182 9 D HA -0.153 4.488 4.640 0.002 0.000 0.201 9 D C 1.585 177.886 176.300 0.001 0.000 0.986 9 D CA 1.249 55.246 54.000 -0.006 0.000 0.847 9 D CB -0.395 40.426 40.800 0.035 0.000 0.942 9 D HN 0.473 nan 8.370 nan 0.000 0.467 10 F N 1.829 121.708 119.950 -0.117 0.000 2.084 10 F HA -0.153 4.374 4.527 0.001 0.000 0.296 10 F C 2.114 177.823 175.800 -0.150 0.000 1.111 10 F CA 0.834 58.770 58.000 -0.108 0.000 1.224 10 F CB -0.204 38.749 39.000 -0.079 0.000 0.991 10 F HN -0.198 nan 8.300 nan 0.000 0.471 11 I N 0.941 121.300 120.570 -0.351 0.000 2.264 11 I HA -0.258 3.913 4.170 0.002 0.000 0.248 11 I C 2.583 178.509 176.117 -0.319 0.000 1.111 11 I CA 1.509 62.561 61.300 -0.414 0.000 1.382 11 I CB -2.367 35.374 38.000 -0.432 0.000 1.060 11 I HN 0.262 nan 8.210 nan 0.000 0.418 12 A N 0.430 123.108 122.820 -0.236 0.000 2.169 12 A HA 0.010 4.331 4.320 0.002 0.000 0.212 12 A C 1.500 178.983 177.584 -0.168 0.000 1.153 12 A CA 0.564 52.502 52.037 -0.166 0.000 0.756 12 A CB -0.457 18.478 19.000 -0.108 0.000 0.813 12 A HN 0.512 nan 8.150 nan 0.000 0.471 13 S N -0.750 114.817 115.700 -0.222 0.000 2.592 13 S HA 0.410 4.881 4.470 0.002 0.000 0.271 13 S C 0.987 175.451 174.600 -0.227 0.000 1.326 13 S CA 0.059 58.145 58.200 -0.190 0.000 1.024 13 S CB 1.312 64.411 63.200 -0.169 0.000 0.921 13 S HN 0.568 nan 8.310 nan 0.000 0.527 14 G N 1.112 109.826 108.800 -0.144 0.000 3.279 14 G HA2 0.140 4.101 3.960 0.002 0.000 0.230 14 G HA3 0.140 4.101 3.960 0.002 0.000 0.230 14 G C 0.600 175.425 174.900 -0.124 0.000 1.230 14 G CA -0.509 44.517 45.100 -0.125 0.000 0.891 14 G HN 0.657 nan 8.290 nan 0.000 0.518 15 R N 0.495 120.884 120.500 -0.185 0.000 2.816 15 R HA 0.115 4.456 4.340 0.002 0.000 0.382 15 R C 1.113 177.300 176.300 -0.188 0.000 1.140 15 R CA 0.341 56.376 56.100 -0.108 0.000 1.050 15 R CB 0.347 30.663 30.300 0.027 0.000 1.396 15 R HN 0.348 nan 8.270 nan 0.000 0.583 16 T N -4.215 110.155 114.554 -0.306 0.000 3.023 16 T HA 0.167 4.518 4.350 0.002 0.000 0.253 16 T C 1.028 175.706 174.700 -0.036 0.000 1.038 16 T CA -0.032 61.904 62.100 -0.273 0.000 0.962 16 T CB 0.835 69.417 68.868 -0.475 0.000 1.018 16 T HN 0.180 nan 8.240 nan 0.000 0.521 17 G N 1.042 109.819 108.800 -0.038 0.000 2.543 17 G HA2 0.503 4.464 3.960 0.002 0.000 0.290 17 G HA3 0.503 4.464 3.960 0.002 0.000 0.290 17 G C -0.501 174.416 174.900 0.028 0.000 1.310 17 G CA -1.232 43.866 45.100 -0.003 0.000 1.025 17 G HN 0.385 nan 8.290 nan 0.000 0.502 18 R N 0.128 120.643 120.500 0.025 0.000 2.458 18 R HA 0.089 4.430 4.340 0.002 0.000 0.303 18 R C -0.029 176.289 176.300 0.030 0.000 1.013 18 R CA 0.289 56.408 56.100 0.032 0.000 1.026 18 R CB 0.488 30.802 30.300 0.024 0.000 0.948 18 R HN 0.350 nan 8.270 nan 0.000 0.417 19 R N 2.461 122.985 120.500 0.040 0.000 2.265 19 R HA 0.099 4.440 4.340 0.002 0.000 0.314 19 R C -0.051 176.268 176.300 0.032 0.000 1.053 19 R CA -0.279 55.844 56.100 0.037 0.000 0.931 19 R CB 0.753 31.082 30.300 0.050 0.000 1.024 19 R HN 0.593 nan 8.270 nan 0.000 0.457 20 N N 0.671 119.387 118.700 0.026 0.000 2.508 20 N HA 0.186 4.927 4.740 0.002 0.000 0.264 20 N C -0.407 175.124 175.510 0.034 0.000 1.216 20 N CA -0.377 52.690 53.050 0.028 0.000 0.943 20 N CB 0.980 39.479 38.487 0.021 0.000 1.113 20 N HN 0.555 nan 8.380 nan 0.000 0.447 21 A N 1.350 124.199 122.820 0.048 0.000 2.304 21 A HA 0.551 4.872 4.320 0.002 0.000 0.271 21 A C -0.150 177.479 177.584 0.076 0.000 1.091 21 A CA -0.278 51.797 52.037 0.064 0.000 0.812 21 A CB 0.066 19.112 19.000 0.076 0.000 1.056 21 A HN 0.655 nan 8.150 nan 0.000 0.489 22 I N -2.576 118.042 120.570 0.080 0.000 3.002 22 I HA 0.734 4.905 4.170 0.002 0.000 0.310 22 I C 0.316 176.503 176.117 0.117 0.000 1.087 22 I CA -0.441 60.879 61.300 0.033 0.000 1.017 22 I CB 1.985 39.980 38.000 -0.010 0.000 1.226 22 I HN 0.853 nan 8.210 nan 0.000 0.443 23 H N -0.768 118.305 119.070 0.005 0.000 2.054 23 H HA 0.212 4.769 4.556 0.002 0.000 0.135 23 H C -0.998 174.332 175.328 0.003 0.000 0.924 23 H CA 0.115 56.165 56.048 0.004 0.000 0.563 23 H CB 0.201 29.966 29.762 0.004 0.000 0.495 23 H HN 0.698 nan 8.280 nan 0.000 0.344 24 D N 0.000 120.057 120.400 -0.572 0.000 0.000 24 D HA 0.000 4.641 4.640 0.002 0.000 0.000 24 D CA 0.000 53.836 54.000 -0.273 0.000 0.000 24 D CB 0.000 40.733 40.800 -0.111 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000