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 1sjt_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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.909 174.900 0.015 0.000 0.946 1 G CA 0.000 45.106 45.100 0.009 0.000 0.502 2 I N 0.592 121.154 120.570 -0.015 0.000 2.330 2 I HA 0.014 4.193 4.170 0.015 0.000 0.229 2 I C 2.064 178.189 176.117 0.013 0.000 1.063 2 I CA 0.675 61.958 61.300 -0.029 0.000 1.367 2 I CB -0.279 37.634 38.000 -0.144 0.000 1.158 2 I HN 0.026 8.218 8.210 -0.030 0.000 0.411 3 V N 1.445 121.353 119.914 -0.010 0.000 2.324 3 V HA -0.448 3.686 4.120 0.023 0.000 0.250 3 V C 2.096 178.200 176.094 0.017 0.000 1.060 3 V CA 4.189 66.495 62.300 0.009 0.000 1.042 3 V CB -0.955 30.865 31.823 -0.006 0.000 0.650 3 V HN 0.090 8.259 8.190 -0.036 0.000 0.450 4 E N -1.847 118.360 120.200 0.011 0.000 2.147 4 E HA -0.331 4.025 4.350 0.010 0.000 0.199 4 E C 2.539 179.152 176.600 0.021 0.000 1.005 4 E CA 3.455 59.863 56.400 0.013 0.000 0.810 4 E CB -0.432 29.275 29.700 0.011 0.000 0.736 4 E HN 0.326 8.683 8.360 0.003 0.005 0.460 5 Q N -3.875 115.945 119.800 0.033 0.000 2.350 5 Q HA 0.038 4.393 4.340 0.025 0.000 0.225 5 Q C 0.384 176.409 176.000 0.042 0.000 0.878 5 Q CA 1.147 56.972 55.803 0.037 0.000 0.935 5 Q CB 1.070 29.837 28.738 0.048 0.000 1.099 5 Q HN -0.446 7.725 8.270 0.039 0.123 0.527 6 c N -3.471 115.166 118.600 0.061 0.000 2.513 6 c HA 0.125 4.723 4.570 0.048 0.000 0.292 6 c C 1.242 175.356 174.090 0.040 0.000 1.359 6 c CA 0.931 57.300 56.329 0.068 0.000 1.778 6 c CB -0.438 42.160 42.510 0.147 0.000 2.180 6 c HN 0.071 8.223 8.230 0.062 0.115 0.509 7 C N 1.454 120.773 119.300 0.033 0.000 2.668 7 C HA -0.179 4.292 4.460 0.019 0.000 0.283 7 C C 1.722 176.719 174.990 0.012 0.000 1.317 7 C CA 2.668 61.698 59.018 0.019 0.000 1.696 7 C CB -0.129 27.620 27.740 0.015 0.000 2.138 7 C HN 0.399 8.510 8.230 0.035 0.141 0.520 8 T N 0.624 115.185 114.554 0.011 0.000 2.848 8 T HA -0.344 4.010 4.350 0.006 0.000 0.269 8 T C 0.200 174.903 174.700 0.006 0.000 1.081 8 T CA 2.978 65.082 62.100 0.008 0.000 1.125 8 T CB -0.062 68.811 68.868 0.008 0.000 0.848 8 T HN -0.265 7.983 8.240 0.013 0.000 0.503 9 S N -1.857 113.848 115.700 0.007 0.000 3.407 9 S HA -0.022 4.448 4.470 0.000 0.000 0.315 9 S C -2.374 172.226 174.600 -0.001 0.000 1.211 9 S CA -0.952 57.249 58.200 0.002 0.000 1.148 9 S CB 0.722 63.923 63.200 0.002 0.000 1.511 9 S HN -0.683 7.584 8.310 0.012 0.050 0.604 10 I N 1.041 121.605 120.570 -0.010 0.000 2.441 10 I HA 0.158 4.315 4.170 -0.022 0.000 0.295 10 I C 0.193 176.289 176.117 -0.034 0.000 0.994 10 I CA -0.835 60.449 61.300 -0.025 0.000 1.144 10 I CB 1.779 39.757 38.000 -0.037 0.000 1.314 10 I HN -0.027 8.177 8.210 -0.010 0.000 0.445 11 c N 4.419 122.990 118.600 -0.050 0.000 2.534 11 c HA 0.275 4.823 4.570 -0.036 0.000 0.398 11 c C -0.284 173.705 174.090 -0.168 0.000 1.609 11 c CA -2.436 53.853 56.329 -0.066 0.000 1.916 11 c CB 0.535 43.033 42.510 -0.020 0.000 1.954 11 c HN 0.098 8.298 8.230 -0.051 0.000 0.508 12 S N 0.853 116.413 115.700 -0.234 0.000 2.565 12 S HA 0.082 4.283 4.470 -0.448 0.000 0.276 12 S C 1.253 175.452 174.600 -0.668 0.000 1.326 12 S CA -0.042 57.853 58.200 -0.508 0.000 1.045 12 S CB 0.963 63.831 63.200 -0.554 0.000 0.918 12 S HN 0.015 8.233 8.310 -0.153 0.000 0.505 13 L N 7.983 128.750 121.223 -0.760 0.000 1.955 13 L HA -0.227 3.890 4.340 -0.373 0.000 0.213 13 L C 0.726 177.300 176.870 -0.493 0.000 1.072 13 L CA 3.760 58.294 54.840 -0.512 0.000 0.755 13 L CB -0.726 41.133 42.059 -0.333 0.000 0.888 13 L HN 0.626 8.389 8.230 -0.779 0.000 0.432 14 Y N -4.218 116.024 120.300 -0.097 0.000 2.193 14 Y HA -0.396 4.105 4.550 -0.082 0.000 0.285 14 Y C 2.152 177.978 175.900 -0.122 0.000 1.166 14 Y CA 2.200 60.247 58.100 -0.087 0.000 1.181 14 Y CB -2.316 36.114 38.460 -0.052 0.000 0.976 14 Y HN 0.017 7.510 8.280 -1.311 0.000 0.520 15 Q N 0.845 120.578 119.800 -0.112 0.000 2.123 15 Q HA -0.259 4.131 4.340 0.083 0.000 0.199 15 Q C 2.015 177.714 176.000 -0.502 0.000 0.966 15 Q CA 2.495 58.249 55.803 -0.082 0.000 0.845 15 Q CB -1.225 27.500 28.738 -0.022 0.000 0.907 15 Q HN 0.201 8.012 8.270 -0.618 0.089 0.439 16 L N -1.371 119.433 121.223 -0.699 0.000 2.217 16 L HA -0.161 2.659 4.340 -2.532 0.000 0.211 16 L C 2.009 178.421 176.870 -0.764 0.000 1.107 16 L CA 2.602 56.731 54.840 -1.185 0.000 0.783 16 L CB -0.164 41.527 42.059 -0.613 0.000 0.919 16 L HN 0.335 8.007 8.230 -0.545 0.231 0.442 17 E N -0.077 119.906 120.200 -0.361 0.000 2.158 17 E HA -0.240 4.044 4.350 -0.111 0.000 0.191 17 E C 2.051 178.629 176.600 -0.037 0.000 0.982 17 E CA 2.684 59.002 56.400 -0.136 0.000 0.823 17 E CB -0.195 29.469 29.700 -0.059 0.000 0.766 17 E HN 0.540 8.473 8.360 -0.324 0.233 0.468 18 N N -0.236 118.451 118.700 -0.023 0.000 2.443 18 N HA -0.261 4.531 4.740 0.086 0.000 0.184 18 N C 0.836 176.493 175.510 0.245 0.000 1.037 18 N CA 2.674 55.789 53.050 0.108 0.000 0.896 18 N CB -0.005 38.564 38.487 0.136 0.000 0.959 18 N HN -0.372 7.828 8.380 -0.102 0.119 0.442 19 Y N -3.445 116.864 120.300 0.014 0.000 2.556 19 Y HA -0.183 4.372 4.550 0.008 0.000 0.290 19 Y C 1.157 177.061 175.900 0.007 0.000 1.149 19 Y CA -0.303 57.801 58.100 0.007 0.000 1.329 19 Y CB -1.169 37.291 38.460 -0.000 0.000 0.975 19 Y HN -0.834 7.318 8.280 0.082 0.178 0.561 20 C N 0.792 120.195 119.300 0.172 0.000 2.987 20 C HA -0.202 4.310 4.460 0.087 0.000 0.252 20 C C 0.248 175.282 174.990 0.073 0.000 1.445 20 C CA 1.750 60.825 59.018 0.095 0.000 1.776 20 C CB 0.439 28.217 27.740 0.065 0.000 2.014 20 C HN -0.247 7.901 8.230 0.156 0.176 0.640 21 N N 0.000 118.729 118.700 0.048 0.000 1.763 21 N HA 0.000 4.762 4.740 0.036 0.000 0.220 21 N CA 0.000 53.071 53.050 0.034 0.000 0.885 21 N CB 0.000 38.502 38.487 0.025 0.000 1.341 21 N HN 0.000 8.406 8.380 0.044 0.000 0.667