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 1tme_1_4 DATA FIRST_RESID 15 DATA SEQUENCE SGNEGVIINN FYSNQYQNSI DLSAS 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.606 174.600 0.009 0.000 1.055 15 S CA 0.000 58.206 58.200 0.010 0.000 1.107 15 S CB 0.000 63.206 63.200 0.009 0.000 0.593 16 G N 1.675 110.481 108.800 0.011 0.000 2.535 16 G HA2 0.347 4.307 3.960 0.000 0.000 0.282 16 G HA3 0.347 4.307 3.960 0.000 0.000 0.282 16 G C -0.068 174.839 174.900 0.011 0.000 1.350 16 G CA -0.162 44.944 45.100 0.011 0.000 1.039 16 G HN 0.349 nan 8.290 nan 0.000 0.509 17 N N 0.359 119.066 118.700 0.011 0.000 3.111 17 N HA 0.055 4.795 4.740 0.000 0.000 0.302 17 N C -0.525 174.993 175.510 0.013 0.000 1.317 17 N CA 0.023 53.080 53.050 0.011 0.000 1.151 17 N CB -0.391 38.102 38.487 0.009 0.000 1.456 17 N HN 0.445 nan 8.380 nan 0.000 0.547 18 E N -1.113 119.096 120.200 0.015 0.000 2.185 18 E HA 0.443 4.793 4.350 0.000 0.000 0.261 18 E C -0.020 176.590 176.600 0.017 0.000 0.879 18 E CA -0.699 55.712 56.400 0.019 0.000 0.756 18 E CB 1.500 31.215 29.700 0.024 0.000 1.152 18 E HN 0.323 nan 8.360 nan 0.000 0.416 19 G N 2.233 111.042 108.800 0.016 0.000 4.144 19 G HA2 0.237 4.197 3.960 0.000 0.000 0.297 19 G HA3 0.237 4.197 3.960 0.000 0.000 0.297 19 G C -0.380 174.528 174.900 0.013 0.000 1.090 19 G CA -0.039 45.069 45.100 0.013 0.000 0.870 19 G HN 0.330 nan 8.290 nan 0.000 0.532 20 V N 1.563 121.487 119.914 0.017 0.000 2.370 20 V HA 0.261 4.381 4.120 0.000 0.000 0.283 20 V C 1.428 177.534 176.094 0.019 0.000 1.023 20 V CA -0.435 61.875 62.300 0.016 0.000 0.857 20 V CB 1.268 33.101 31.823 0.018 0.000 0.985 20 V HN 0.311 nan 8.190 nan 0.000 0.443 21 I N 5.473 126.052 120.570 0.015 0.000 2.058 21 I HA -0.197 3.973 4.170 0.000 0.000 0.235 21 I C 1.801 177.931 176.117 0.021 0.000 1.053 21 I CA 1.594 62.904 61.300 0.016 0.000 1.313 21 I CB -0.147 37.859 38.000 0.011 0.000 1.039 21 I HN 0.506 nan 8.210 nan 0.000 0.396 22 I N 2.404 122.985 120.570 0.018 0.000 3.398 22 I HA -0.187 3.983 4.170 0.000 0.000 0.321 22 I C 0.850 176.994 176.117 0.044 0.000 1.220 22 I CA 0.885 62.200 61.300 0.026 0.000 1.242 22 I CB -2.500 35.508 38.000 0.013 0.000 0.997 22 I HN 0.546 nan 8.210 nan 0.000 0.582 23 N N 1.160 119.887 118.700 0.045 0.000 2.780 23 N HA -0.086 4.654 4.740 0.000 0.000 0.250 23 N C 0.775 176.339 175.510 0.091 0.000 1.409 23 N CA 0.092 53.181 53.050 0.065 0.000 0.965 23 N CB -0.224 38.296 38.487 0.054 0.000 1.314 23 N HN 0.528 nan 8.380 nan 0.000 0.526 24 N N -0.041 118.720 118.700 0.103 0.000 2.782 24 N HA -0.031 4.709 4.740 0.000 0.000 0.244 24 N C 0.763 176.363 175.510 0.151 0.000 1.029 24 N CA -0.155 52.961 53.050 0.110 0.000 0.999 24 N CB -0.512 38.014 38.487 0.064 0.000 1.634 24 N HN 0.085 nan 8.380 nan 0.000 0.478 25 F N 2.067 121.974 119.950 -0.071 0.000 2.037 25 F HA -0.357 4.170 4.527 0.000 0.000 0.216 25 F C -0.105 175.533 175.800 -0.271 0.000 1.160 25 F CA 1.512 59.388 58.000 -0.208 0.000 1.857 25 F CB -1.244 37.545 39.000 -0.351 0.000 0.651 25 F HN 0.099 nan 8.300 nan 0.000 0.358 26 Y N 0.981 121.320 120.300 0.064 0.000 2.336 26 Y HA 0.359 4.909 4.550 0.000 0.000 0.335 26 Y C 0.727 176.613 175.900 -0.023 0.000 1.046 26 Y CA -0.326 57.731 58.100 -0.072 0.000 1.198 26 Y CB 0.691 39.205 38.460 0.090 0.000 1.182 26 Y HN 0.224 nan 8.280 nan 0.000 0.502 27 S N 3.120 118.869 115.700 0.082 0.000 2.558 27 S HA -0.133 4.337 4.470 0.000 0.000 0.291 27 S C 1.541 176.254 174.600 0.188 0.000 1.306 27 S CA -0.291 57.976 58.200 0.112 0.000 1.056 27 S CB 0.386 63.660 63.200 0.123 0.000 0.836 27 S HN 0.913 nan 8.310 nan 0.000 0.504 28 N N 2.577 121.357 118.700 0.133 0.000 2.069 28 N HA -0.252 4.488 4.740 0.000 0.000 0.196 28 N C 1.725 177.297 175.510 0.103 0.000 1.024 28 N CA 2.331 55.447 53.050 0.110 0.000 0.869 28 N CB -0.395 38.136 38.487 0.073 0.000 1.035 28 N HN 0.919 nan 8.380 nan 0.000 0.434 29 Q N -1.295 118.573 119.800 0.113 0.000 2.291 29 Q HA -0.103 4.237 4.340 0.000 0.000 0.205 29 Q C 1.216 177.196 176.000 -0.034 0.000 0.970 29 Q CA 1.084 56.910 55.803 0.039 0.000 0.876 29 Q CB 0.063 28.826 28.738 0.041 0.000 0.935 29 Q HN 0.474 nan 8.270 nan 0.000 0.455 30 Y N -0.946 119.364 120.300 0.016 0.000 2.343 30 Y HA -0.029 4.521 4.550 0.000 0.000 0.294 30 Y C 2.248 178.137 175.900 -0.019 0.000 1.122 30 Y CA 1.029 59.130 58.100 0.001 0.000 1.173 30 Y CB 0.108 38.579 38.460 0.019 0.000 1.077 30 Y HN 0.133 nan 8.280 nan 0.000 0.542 31 Q N 0.955 120.865 119.800 0.182 0.000 2.226 31 Q HA -0.077 4.263 4.340 0.000 0.000 0.204 31 Q C -0.709 175.319 176.000 0.046 0.000 0.975 31 Q CA 1.180 57.041 55.803 0.097 0.000 0.866 31 Q CB -0.074 28.747 28.738 0.138 0.000 0.915 31 Q HN 0.442 nan 8.270 nan 0.000 0.440 32 N N -1.069 117.655 118.700 0.039 0.000 2.242 32 N HA 0.306 5.046 4.740 0.000 0.000 0.292 32 N C -1.697 173.804 175.510 -0.015 0.000 1.125 32 N CA -0.302 52.754 53.050 0.011 0.000 0.783 32 N CB 1.974 40.473 38.487 0.019 0.000 1.558 32 N HN 0.075 nan 8.380 nan 0.000 0.472 33 S N 0.464 116.153 115.700 -0.019 0.000 2.558 33 S HA 0.122 4.592 4.470 0.000 0.000 0.293 33 S C 0.244 174.827 174.600 -0.028 0.000 1.292 33 S CA -0.360 57.822 58.200 -0.031 0.000 1.063 33 S CB -0.231 62.954 63.200 -0.024 0.000 0.831 33 S HN 0.385 nan 8.310 nan 0.000 0.499 34 I N 2.914 123.460 120.570 -0.040 0.000 2.436 34 I HA 0.086 4.256 4.170 0.000 0.000 0.289 34 I C 0.130 176.234 176.117 -0.021 0.000 1.083 34 I CA -0.107 61.175 61.300 -0.031 0.000 1.372 34 I CB 0.173 38.147 38.000 -0.042 0.000 1.408 34 I HN 0.553 nan 8.210 nan 0.000 0.516 35 D N 7.902 128.294 120.400 -0.013 0.000 2.343 35 D HA 0.373 5.013 4.640 0.000 0.000 0.255 35 D C -0.454 175.841 176.300 -0.009 0.000 1.187 35 D CA 0.152 54.146 54.000 -0.010 0.000 0.875 35 D CB 1.551 42.348 40.800 -0.005 0.000 1.136 35 D HN 0.314 nan 8.370 nan 0.000 0.469 36 L N 1.359 122.576 121.223 -0.010 0.000 2.464 36 L HA 0.279 4.619 4.340 0.000 0.000 0.266 36 L C -0.731 176.134 176.870 -0.008 0.000 0.965 36 L CA -0.537 54.297 54.840 -0.009 0.000 0.833 36 L CB 2.109 44.160 42.059 -0.013 0.000 1.296 36 L HN 0.206 nan 8.230 nan 0.000 0.405 37 S N 3.647 119.344 115.700 -0.006 0.000 2.411 37 S HA 0.504 4.974 4.470 0.000 0.000 0.294 37 S C 1.221 175.818 174.600 -0.005 0.000 1.115 37 S CA 0.089 58.286 58.200 -0.005 0.000 1.071 37 S CB 1.350 64.548 63.200 -0.004 0.000 0.967 37 S HN 0.938 nan 8.310 nan 0.000 0.488 38 A N 5.202 128.018 122.820 -0.006 0.000 1.893 38 A HA -0.114 4.206 4.320 0.000 0.000 0.222 38 A C 1.741 179.322 177.584 -0.005 0.000 1.309 38 A CA 2.241 54.275 52.037 -0.006 0.000 0.681 38 A CB -1.940 17.057 19.000 -0.005 0.000 0.842 38 A HN 1.427 nan 8.150 nan 0.000 0.468 39 S N 0.000 115.698 115.700 -0.004 0.000 0.000 39 S HA 0.000 4.470 4.470 0.000 0.000 0.000 39 S CA 0.000 58.198 58.200 -0.003 0.000 0.000 39 S CB 0.000 63.198 63.200 -0.003 0.000 0.000 39 S HN 0.000 nan 8.310 nan 0.000 0.000