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 3ir0_1_R DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.873 174.900 -0.044 0.000 0.946 1 G CA 0.000 45.112 45.100 0.020 0.000 0.502 2 I N 2.868 123.337 120.570 -0.169 0.000 2.439 2 I HA -0.051 4.119 4.170 -0.000 0.000 0.251 2 I C 2.468 178.459 176.117 -0.211 0.000 1.139 2 I CA 1.473 62.593 61.300 -0.301 0.000 1.438 2 I CB 0.289 37.744 38.000 -0.908 0.000 1.085 2 I HN 0.370 nan 8.210 nan 0.000 0.427 3 V N 0.214 120.021 119.914 -0.179 0.000 2.343 3 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 3 V C 2.357 178.408 176.094 -0.072 0.000 1.051 3 V CA 1.912 64.143 62.300 -0.114 0.000 1.036 3 V CB -1.060 30.710 31.823 -0.088 0.000 0.654 3 V HN 0.364 nan 8.190 nan 0.000 0.451 4 E N 0.269 120.435 120.200 -0.056 0.000 2.033 4 E HA -0.146 4.204 4.350 -0.000 0.000 0.189 4 E C 2.167 178.751 176.600 -0.028 0.000 0.979 4 E CA 1.218 57.598 56.400 -0.032 0.000 0.802 4 E CB -0.430 29.258 29.700 -0.019 0.000 0.763 4 E HN 0.701 nan 8.360 nan 0.000 0.449 5 Q N 0.386 120.169 119.800 -0.027 0.000 1.900 5 Q HA -0.239 4.101 4.340 -0.000 0.000 0.219 5 Q C 2.080 178.065 176.000 -0.025 0.000 1.012 5 Q CA 2.560 58.352 55.803 -0.018 0.000 0.876 5 Q CB -0.591 28.143 28.738 -0.006 0.000 0.952 5 Q HN 0.375 nan 8.270 nan 0.000 0.419 6 c N -0.136 118.439 118.600 -0.042 0.000 2.397 6 c HA -0.181 4.389 4.570 -0.000 0.000 0.286 6 c C 2.974 177.043 174.090 -0.035 0.000 1.308 6 c CA 0.848 57.152 56.329 -0.041 0.000 1.805 6 c CB -1.368 41.102 42.510 -0.067 0.000 1.952 6 c HN 0.779 nan 8.230 nan 0.000 0.518 7 C N 0.187 119.465 119.300 -0.036 0.000 2.487 7 C HA 0.050 4.510 4.460 -0.000 0.000 0.311 7 C C 2.979 177.956 174.990 -0.020 0.000 1.367 7 C CA 1.351 60.351 59.018 -0.029 0.000 1.865 7 C CB -1.207 26.513 27.740 -0.034 0.000 2.277 7 C HN 0.687 nan 8.230 nan 0.000 0.521 8 T N -1.720 112.822 114.554 -0.019 0.000 3.067 8 T HA 0.204 4.554 4.350 -0.000 0.000 0.257 8 T C 0.924 175.619 174.700 -0.008 0.000 1.105 8 T CA 0.982 63.075 62.100 -0.012 0.000 1.104 8 T CB -0.045 68.816 68.868 -0.011 0.000 0.925 8 T HN 0.396 nan 8.240 nan 0.000 0.498 9 S N 0.319 116.014 115.700 -0.008 0.000 2.921 9 S HA 0.743 5.213 4.470 -0.000 0.000 0.315 9 S C -0.834 173.763 174.600 -0.004 0.000 1.087 9 S CA -1.033 57.165 58.200 -0.003 0.000 0.877 9 S CB 1.156 64.356 63.200 0.001 0.000 1.340 9 S HN 0.562 nan 8.310 nan 0.000 0.622 10 I N 0.849 121.420 120.570 0.002 0.000 2.339 10 I HA 0.664 4.834 4.170 -0.000 0.000 0.290 10 I C -0.246 175.876 176.117 0.009 0.000 0.994 10 I CA -0.840 60.461 61.300 0.003 0.000 1.191 10 I CB 0.484 38.487 38.000 0.005 0.000 1.343 10 I HN 0.620 nan 8.210 nan 0.000 0.458 11 c N 3.250 121.853 118.600 0.005 0.000 2.349 11 c HA 0.899 5.469 4.570 -0.000 0.000 0.361 11 c C 0.830 174.931 174.090 0.018 0.000 1.189 11 c CA -0.440 55.899 56.329 0.017 0.000 2.155 11 c CB 1.025 43.543 42.510 0.013 0.000 2.336 11 c HN 0.941 nan 8.230 nan 0.000 0.540 12 S N 0.898 116.622 115.700 0.040 0.000 2.651 12 S HA 0.502 4.972 4.470 -0.000 0.000 0.291 12 S C 0.777 175.375 174.600 -0.003 0.000 1.141 12 S CA -0.849 57.369 58.200 0.030 0.000 1.027 12 S CB 0.728 63.992 63.200 0.106 0.000 1.043 12 S HN 0.792 nan 8.310 nan 0.000 0.530 13 L N -0.094 121.069 121.223 -0.100 0.000 2.089 13 L HA -0.196 4.144 4.340 -0.000 0.000 0.213 13 L C 2.161 178.961 176.870 -0.116 0.000 1.079 13 L CA 1.763 56.506 54.840 -0.162 0.000 0.758 13 L CB -0.849 41.026 42.059 -0.307 0.000 0.891 13 L HN 0.724 nan 8.230 nan 0.000 0.433 14 Y N 0.103 120.418 120.300 0.025 0.000 2.165 14 Y HA -0.282 4.268 4.550 0.000 0.000 0.286 14 Y C 2.803 178.729 175.900 0.042 0.000 1.155 14 Y CA 1.262 59.379 58.100 0.028 0.000 1.164 14 Y CB -0.711 37.761 38.460 0.020 0.000 0.978 14 Y HN 0.215 nan 8.280 nan 0.000 0.513 15 Q N -0.453 119.460 119.800 0.188 0.000 2.119 15 Q HA -0.136 4.204 4.340 -0.000 0.000 0.201 15 Q C 2.262 178.363 176.000 0.169 0.000 0.972 15 Q CA 1.002 56.898 55.803 0.154 0.000 0.847 15 Q CB -0.241 28.568 28.738 0.118 0.000 0.903 15 Q HN 0.463 nan 8.270 nan 0.000 0.433 16 L N 0.438 121.729 121.223 0.113 0.000 2.141 16 L HA -0.186 4.153 4.340 -0.000 0.000 0.209 16 L C 2.090 179.058 176.870 0.162 0.000 1.094 16 L CA 1.169 56.076 54.840 0.112 0.000 0.763 16 L CB -0.303 41.777 42.059 0.035 0.000 0.908 16 L HN 0.365 nan 8.230 nan 0.000 0.437 17 E N 0.136 120.413 120.200 0.128 0.000 2.204 17 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 17 E C 1.334 177.995 176.600 0.101 0.000 0.990 17 E CA 0.702 57.166 56.400 0.108 0.000 0.821 17 E CB 0.104 29.876 29.700 0.121 0.000 0.750 17 E HN 0.533 nan 8.360 nan 0.000 0.477 18 N N -0.197 118.569 118.700 0.109 0.000 2.571 18 N HA -0.120 4.620 4.740 -0.000 0.000 0.189 18 N C 0.318 175.750 175.510 -0.130 0.000 1.154 18 N CA 0.745 53.791 53.050 -0.008 0.000 0.907 18 N CB -0.003 38.463 38.487 -0.036 0.000 0.977 18 N HN 0.306 nan 8.380 nan 0.000 0.449 19 Y N -0.269 120.042 120.300 0.018 0.000 2.467 19 Y HA 0.231 4.781 4.550 -0.000 0.000 0.250 19 Y C 0.682 176.587 175.900 0.009 0.000 1.155 19 Y CA -0.661 57.446 58.100 0.012 0.000 1.249 19 Y CB 0.347 38.812 38.460 0.009 0.000 1.146 19 Y HN -0.065 nan 8.280 nan 0.000 0.524 20 C N 0.973 120.328 119.300 0.092 0.000 2.534 20 C HA 0.236 4.696 4.460 -0.000 0.000 0.385 20 C C 0.951 175.959 174.990 0.030 0.000 1.264 20 C CA -1.053 58.001 59.018 0.061 0.000 2.342 20 C CB -0.002 27.766 27.740 0.047 0.000 2.564 20 C HN 0.359 nan 8.230 nan 0.000 0.603 21 N N 0.000 118.717 118.700 0.028 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.059 53.050 0.015 0.000 0.885 21 N CB 0.000 38.497 38.487 0.017 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667