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 1uhe_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTFEMLYSKI HRATITDANL NYIG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.232 176.300 -0.113 0.000 1.140 1 M CA 0.000 55.236 55.300 -0.107 0.000 0.988 1 M CB 0.000 32.541 32.600 -0.099 0.000 1.302 2 T N 0.370 114.771 114.554 -0.256 0.000 2.916 2 T HA 0.885 5.235 4.350 -0.000 0.000 0.292 2 T C -1.111 173.356 174.700 -0.389 0.000 1.055 2 T CA -0.565 61.452 62.100 -0.139 0.000 1.009 2 T CB 1.631 70.477 68.868 -0.036 0.000 1.118 2 T HN 0.384 nan 8.240 nan 0.000 0.497 3 F N -0.209 119.744 119.950 0.006 0.000 2.576 3 F HA 0.489 5.016 4.527 -0.000 0.000 0.313 3 F C 0.352 176.158 175.800 0.011 0.000 1.078 3 F CA -1.178 56.827 58.000 0.008 0.000 0.921 3 F CB 1.890 40.896 39.000 0.010 0.000 1.232 3 F HN 0.606 nan 8.300 nan 0.000 0.459 4 E N 3.320 123.628 120.200 0.181 0.000 2.257 4 E HA 0.332 4.681 4.350 -0.000 0.000 0.278 4 E C -0.625 176.050 176.600 0.125 0.000 1.049 4 E CA -0.179 56.290 56.400 0.114 0.000 0.876 4 E CB 0.702 30.446 29.700 0.073 0.000 1.035 4 E HN 0.317 nan 8.360 nan 0.000 0.419 5 M N 2.725 122.391 119.600 0.110 0.000 2.535 5 M HA 0.251 4.731 4.480 -0.000 0.000 0.314 5 M C -0.414 175.949 176.300 0.105 0.000 1.153 5 M CA -1.135 54.222 55.300 0.096 0.000 0.924 5 M CB 1.577 34.233 32.600 0.093 0.000 1.710 5 M HN 0.395 nan 8.290 nan 0.000 0.451 6 L N 3.193 124.465 121.223 0.082 0.000 2.597 6 L HA -0.058 4.282 4.340 -0.000 0.000 0.271 6 L C 0.113 177.055 176.870 0.120 0.000 1.157 6 L CA 0.742 55.634 54.840 0.087 0.000 0.928 6 L CB -0.101 41.985 42.059 0.045 0.000 1.216 6 L HN 0.830 nan 8.230 nan 0.000 0.481 7 Y N 4.918 125.227 120.300 0.014 0.000 2.262 7 Y HA 0.029 4.578 4.550 -0.000 0.000 0.295 7 Y C 1.079 176.985 175.900 0.009 0.000 1.121 7 Y CA 0.727 58.834 58.100 0.012 0.000 1.144 7 Y CB 0.476 38.944 38.460 0.014 0.000 1.043 7 Y HN 0.741 nan 8.280 nan 0.000 0.528 8 S N -0.095 115.630 115.700 0.041 0.000 2.588 8 S HA 0.630 5.100 4.470 -0.000 0.000 0.269 8 S C -1.591 173.029 174.600 0.032 0.000 1.157 8 S CA -0.932 57.236 58.200 -0.052 0.000 0.824 8 S CB 2.657 65.804 63.200 -0.087 0.000 1.126 8 S HN 0.338 nan 8.310 nan 0.000 0.464 9 K N 0.075 120.484 120.400 0.015 0.000 2.568 9 K HA 0.661 4.981 4.320 -0.000 0.000 0.273 9 K C -1.893 174.735 176.600 0.046 0.000 0.951 9 K CA -1.029 55.284 56.287 0.043 0.000 0.854 9 K CB 1.280 33.812 32.500 0.054 0.000 1.424 9 K HN 0.617 nan 8.250 nan 0.000 0.427 10 I N 2.370 122.975 120.570 0.059 0.000 2.382 10 I HA 0.202 4.371 4.170 -0.000 0.000 0.285 10 I C -0.419 175.752 176.117 0.089 0.000 1.007 10 I CA -0.732 60.602 61.300 0.058 0.000 1.142 10 I CB 1.297 39.315 38.000 0.031 0.000 1.289 10 I HN 0.578 nan 8.210 nan 0.000 0.453 11 H N 7.667 126.734 119.070 -0.005 0.000 2.562 11 H HA 0.329 4.885 4.556 -0.000 0.000 0.314 11 H C -0.027 175.298 175.328 -0.005 0.000 1.079 11 H CA -0.288 55.758 56.048 -0.004 0.000 1.349 11 H CB 0.671 30.430 29.762 -0.006 0.000 1.432 11 H HN 0.570 nan 8.280 nan 0.000 0.479 12 R N 1.672 121.934 120.500 -0.397 0.000 3.267 12 R HA -0.178 4.162 4.340 -0.000 0.000 0.254 12 R C -0.424 175.807 176.300 -0.115 0.000 0.993 12 R CA 0.383 56.312 56.100 -0.284 0.000 0.670 12 R CB -1.677 28.435 30.300 -0.313 0.000 1.125 12 R HN 0.594 nan 8.270 nan 0.000 0.434 13 A N 0.309 123.082 122.820 -0.079 0.000 2.287 13 A HA 0.572 4.892 4.320 -0.000 0.000 0.273 13 A C 0.484 178.042 177.584 -0.045 0.000 1.091 13 A CA -0.007 52.004 52.037 -0.042 0.000 0.817 13 A CB 0.805 19.789 19.000 -0.027 0.000 1.069 13 A HN 0.197 nan 8.150 nan 0.000 0.492 14 T N 2.060 116.595 114.554 -0.032 0.000 2.797 14 T HA 0.413 4.762 4.350 -0.000 0.000 0.279 14 T C 0.008 174.693 174.700 -0.026 0.000 0.991 14 T CA -0.256 61.827 62.100 -0.030 0.000 0.979 14 T CB 0.568 69.422 68.868 -0.024 0.000 0.943 14 T HN 0.382 nan 8.240 nan 0.000 0.444 15 I N 4.399 124.953 120.570 -0.027 0.000 2.517 15 I HA 0.099 4.269 4.170 -0.000 0.000 0.285 15 I C 1.912 178.016 176.117 -0.022 0.000 1.106 15 I CA 0.301 61.586 61.300 -0.026 0.000 1.402 15 I CB 0.624 38.608 38.000 -0.027 0.000 1.399 15 I HN 0.832 nan 8.210 nan 0.000 0.535 16 T N 0.717 115.258 114.554 -0.021 0.000 3.014 16 T HA 0.152 4.502 4.350 -0.000 0.000 0.250 16 T C 0.378 175.068 174.700 -0.015 0.000 1.060 16 T CA -0.015 62.075 62.100 -0.016 0.000 1.040 16 T CB 0.421 69.281 68.868 -0.014 0.000 0.971 16 T HN 0.534 nan 8.240 nan 0.000 0.497 17 D N -0.337 120.050 120.400 -0.021 0.000 2.622 17 D HA 0.665 5.305 4.640 -0.000 0.000 0.255 17 D C -1.921 174.362 176.300 -0.027 0.000 1.246 17 D CA -0.376 53.613 54.000 -0.018 0.000 0.795 17 D CB 1.858 42.649 40.800 -0.014 0.000 1.369 17 D HN 0.350 nan 8.370 nan 0.000 0.425 18 A N 1.557 124.366 122.820 -0.020 0.000 2.488 18 A HA 0.683 5.003 4.320 -0.000 0.000 0.298 18 A C -1.376 176.204 177.584 -0.007 0.000 1.044 18 A CA -0.743 51.280 52.037 -0.024 0.000 0.693 18 A CB 1.181 20.171 19.000 -0.016 0.000 1.272 18 A HN 0.495 nan 8.150 nan 0.000 0.402 19 N N 2.610 121.305 118.700 -0.008 0.000 2.690 19 N HA 0.227 4.966 4.740 -0.000 0.000 0.255 19 N C 0.460 176.006 175.510 0.061 0.000 1.195 19 N CA -0.554 52.521 53.050 0.041 0.000 0.790 19 N CB 0.685 39.223 38.487 0.086 0.000 1.216 19 N HN 0.593 nan 8.380 nan 0.000 0.528 20 L N 3.209 124.459 121.223 0.045 0.000 2.043 20 L HA -0.034 4.306 4.340 -0.000 0.000 0.212 20 L C 0.672 177.585 176.870 0.072 0.000 1.075 20 L CA 1.814 56.681 54.840 0.046 0.000 0.752 20 L CB -0.127 41.950 42.059 0.030 0.000 0.891 20 L HN 0.556 nan 8.230 nan 0.000 0.432 21 N N -0.922 117.824 118.700 0.077 0.000 2.376 21 N HA -0.020 4.720 4.740 -0.000 0.000 0.249 21 N C -0.637 174.933 175.510 0.099 0.000 1.140 21 N CA -0.243 52.850 53.050 0.072 0.000 0.870 21 N CB -0.194 38.317 38.487 0.039 0.000 1.124 21 N HN 0.319 nan 8.380 nan 0.000 0.505 22 Y N 1.547 121.847 120.300 0.001 0.000 2.811 22 Y HA 0.001 4.551 4.550 -0.000 0.000 0.334 22 Y C 0.223 176.123 175.900 0.001 0.000 1.247 22 Y CA 0.404 58.505 58.100 0.001 0.000 1.526 22 Y CB 0.336 38.797 38.460 0.001 0.000 1.284 22 Y HN 0.044 nan 8.280 nan 0.000 0.586 23 I N 6.538 126.803 120.570 -0.509 0.000 2.378 23 I HA 0.489 4.659 4.170 -0.000 0.000 0.291 23 I C 0.695 176.466 176.117 -0.577 0.000 0.992 23 I CA -0.232 60.834 61.300 -0.390 0.000 1.154 23 I CB 0.967 38.831 38.000 -0.228 0.000 1.315 23 I HN 0.975 nan 8.210 nan 0.000 0.448 24 G N 0.000 108.617 108.800 -0.304 0.000 5.446 24 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 24 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 24 G CA 0.000 44.981 45.100 -0.199 0.000 0.502 24 G HN 0.000 nan 8.290 nan 0.000 0.925