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 3exx_1_A 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 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.875 174.900 -0.041 0.000 0.946 1 G CA 0.000 45.102 45.100 0.002 0.000 0.502 2 I N 0.133 120.637 120.570 -0.111 0.000 2.226 2 I HA -0.046 4.120 4.170 -0.007 0.000 0.245 2 I C 2.383 178.390 176.117 -0.183 0.000 1.100 2 I CA 1.927 63.105 61.300 -0.204 0.000 1.374 2 I CB -1.554 36.085 38.000 -0.601 0.000 1.057 2 I HN 0.241 nan 8.210 nan 0.000 0.413 3 V N 1.500 121.300 119.914 -0.189 0.000 2.295 3 V HA -0.251 3.865 4.120 -0.007 0.000 0.246 3 V C 2.723 178.771 176.094 -0.077 0.000 1.049 3 V CA 2.328 64.550 62.300 -0.129 0.000 1.024 3 V CB -1.057 30.699 31.823 -0.112 0.000 0.648 3 V HN 0.381 nan 8.190 nan 0.000 0.447 4 E N -0.198 119.966 120.200 -0.060 0.000 2.072 4 E HA -0.187 4.159 4.350 -0.007 0.000 0.190 4 E C 2.218 178.800 176.600 -0.029 0.000 0.982 4 E CA 1.035 57.414 56.400 -0.036 0.000 0.803 4 E CB -0.373 29.313 29.700 -0.024 0.000 0.755 4 E HN 0.638 nan 8.360 nan 0.000 0.453 5 Q N 0.104 119.887 119.800 -0.030 0.000 2.061 5 Q HA -0.197 4.139 4.340 -0.007 0.000 0.204 5 Q C 1.867 177.856 176.000 -0.018 0.000 0.984 5 Q CA 1.826 57.619 55.803 -0.016 0.000 0.846 5 Q CB -0.226 28.507 28.738 -0.008 0.000 0.902 5 Q HN 0.370 nan 8.270 nan 0.000 0.421 6 c N -0.315 118.265 118.600 -0.033 0.000 2.422 6 c HA -0.108 4.458 4.570 -0.007 0.000 0.279 6 c C 2.956 177.032 174.090 -0.023 0.000 1.305 6 c CA 0.651 56.963 56.329 -0.028 0.000 1.757 6 c CB -1.181 41.302 42.510 -0.045 0.000 1.962 6 c HN 0.748 nan 8.230 nan 0.000 0.499 7 C N 1.081 120.365 119.300 -0.026 0.000 2.518 7 C HA 0.001 4.457 4.460 -0.007 0.000 0.283 7 C C 3.002 177.983 174.990 -0.014 0.000 1.351 7 C CA 1.643 60.648 59.018 -0.021 0.000 1.745 7 C CB -1.325 26.401 27.740 -0.024 0.000 2.107 7 C HN 0.723 nan 8.230 nan 0.000 0.502 8 T N -0.921 113.625 114.554 -0.013 0.000 3.043 8 T HA 0.135 4.481 4.350 -0.007 0.000 0.263 8 T C 1.042 175.740 174.700 -0.005 0.000 1.094 8 T CA 1.404 63.500 62.100 -0.008 0.000 1.127 8 T CB -0.206 68.657 68.868 -0.007 0.000 0.905 8 T HN 0.694 nan 8.240 nan 0.000 0.490 9 S N 1.479 117.177 115.700 -0.004 0.000 4.383 9 S HA 0.722 5.188 4.470 -0.007 0.000 0.216 9 S C -0.237 174.363 174.600 0.001 0.000 1.122 9 S CA -0.473 57.727 58.200 -0.000 0.000 1.745 9 S CB 0.359 63.560 63.200 0.003 0.000 1.094 9 S HN 0.713 nan 8.310 nan 0.000 0.754 10 I N -0.716 119.857 120.570 0.005 0.000 3.095 10 I HA 0.892 5.058 4.170 -0.007 0.000 0.310 10 I C -1.052 175.073 176.117 0.013 0.000 1.196 10 I CA -1.326 59.978 61.300 0.008 0.000 0.985 10 I CB 1.795 39.803 38.000 0.012 0.000 1.250 10 I HN 1.039 nan 8.210 nan 0.000 0.446 11 c N 0.601 119.211 118.600 0.017 0.000 3.288 11 c HA 0.890 5.456 4.570 -0.007 0.000 0.318 11 c C 0.015 174.130 174.090 0.041 0.000 1.356 11 c CA -0.255 56.091 56.329 0.029 0.000 1.359 11 c CB 1.039 43.559 42.510 0.016 0.000 1.688 11 c HN 1.111 nan 8.230 nan 0.000 0.467 12 S N 0.600 116.342 115.700 0.069 0.000 2.681 12 S HA 0.612 5.078 4.470 -0.007 0.000 0.299 12 S C 0.624 175.258 174.600 0.057 0.000 1.113 12 S CA -0.869 57.388 58.200 0.094 0.000 1.013 12 S CB 0.867 64.178 63.200 0.186 0.000 1.076 12 S HN 0.853 nan 8.310 nan 0.000 0.534 13 L N -0.090 121.124 121.223 -0.015 0.000 2.191 13 L HA -0.083 4.253 4.340 -0.007 0.000 0.212 13 L C 1.927 178.682 176.870 -0.193 0.000 1.103 13 L CA 1.327 56.079 54.840 -0.147 0.000 0.769 13 L CB -0.715 41.180 42.059 -0.274 0.000 0.908 13 L HN 0.739 nan 8.230 nan 0.000 0.438 14 Y N 0.175 120.494 120.300 0.032 0.000 2.263 14 Y HA -0.202 4.347 4.550 -0.002 0.000 0.292 14 Y C 2.770 178.700 175.900 0.049 0.000 1.130 14 Y CA 0.957 59.076 58.100 0.032 0.000 1.179 14 Y CB -0.400 38.073 38.460 0.022 0.000 0.998 14 Y HN 0.185 nan 8.280 nan 0.000 0.532 15 Q N -0.026 119.891 119.800 0.196 0.000 2.084 15 Q HA -0.165 4.171 4.340 -0.007 0.000 0.202 15 Q C 2.214 178.340 176.000 0.210 0.000 0.978 15 Q CA 1.510 57.417 55.803 0.174 0.000 0.844 15 Q CB -0.334 28.492 28.738 0.146 0.000 0.898 15 Q HN 0.497 nan 8.270 nan 0.000 0.426 16 L N 0.599 121.909 121.223 0.145 0.000 2.131 16 L HA -0.197 4.139 4.340 -0.007 0.000 0.210 16 L C 2.352 179.340 176.870 0.196 0.000 1.092 16 L CA 1.079 56.019 54.840 0.167 0.000 0.759 16 L CB -0.412 41.676 42.059 0.047 0.000 0.903 16 L HN 0.336 nan 8.230 nan 0.000 0.435 17 E N 0.341 120.596 120.200 0.092 0.000 2.265 17 E HA -0.208 4.138 4.350 -0.007 0.000 0.196 17 E C 1.560 178.181 176.600 0.036 0.000 0.996 17 E CA 0.594 57.024 56.400 0.050 0.000 0.832 17 E CB 0.135 29.843 29.700 0.014 0.000 0.756 17 E HN 0.472 nan 8.360 nan 0.000 0.491 18 N N -0.314 118.401 118.700 0.026 0.000 2.520 18 N HA -0.138 4.598 4.740 -0.007 0.000 0.185 18 N C 0.383 175.625 175.510 -0.447 0.000 1.068 18 N CA 0.859 53.798 53.050 -0.184 0.000 0.911 18 N CB 0.006 38.347 38.487 -0.243 0.000 0.961 18 N HN 0.353 nan 8.380 nan 0.000 0.446 19 Y N -0.351 119.952 120.300 0.004 0.000 2.458 19 Y HA 0.230 4.777 4.550 -0.004 0.000 0.256 19 Y C 0.958 176.856 175.900 -0.002 0.000 1.159 19 Y CA -0.732 57.369 58.100 0.001 0.000 1.261 19 Y CB 0.071 38.530 38.460 -0.001 0.000 1.119 19 Y HN -0.108 nan 8.280 nan 0.000 0.524 20 C N 1.354 120.685 119.300 0.051 0.000 2.657 20 C HA 0.111 4.567 4.460 -0.007 0.000 0.404 20 C C 1.052 176.044 174.990 0.004 0.000 1.291 20 C CA -0.669 58.368 59.018 0.031 0.000 2.218 20 C CB -0.224 27.524 27.740 0.014 0.000 2.687 20 C HN 0.418 nan 8.230 nan 0.000 0.634 21 N N 0.000 118.706 118.700 0.009 0.000 1.763 21 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 21 N CA 0.000 53.050 53.050 0.000 0.000 0.885 21 N CB 0.000 38.491 38.487 0.007 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667