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 1t4v_1_L DATA FIRST_RESID 7 DATA SEQUENCE ADCGLRPLFE KKSLEDKTER ELLESY 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.589 177.584 0.009 0.000 1.274 7 A CA 0.000 52.041 52.037 0.007 0.000 0.836 7 A CB 0.000 19.003 19.000 0.006 0.000 0.831 8 D N 1.415 121.822 120.400 0.010 0.000 2.368 8 D HA 0.135 nan 4.640 nan 0.000 0.218 8 D C -0.336 175.973 176.300 0.016 0.000 1.112 8 D CA -1.011 52.996 54.000 0.013 0.000 0.834 8 D CB 0.293 41.101 40.800 0.014 0.000 0.953 8 D HN 0.412 8.788 8.370 0.010 0.000 0.505 9 C N -2.347 116.961 119.300 0.014 0.000 2.634 9 C HA 0.000 nan 4.460 nan 0.000 0.417 9 C C 1.279 176.279 174.990 0.018 0.000 1.334 9 C CA -0.197 58.830 59.018 0.014 0.000 1.829 9 C CB 0.120 27.866 27.740 0.010 0.000 2.665 9 C HN -0.068 8.156 8.230 0.011 0.013 0.614 10 G N 4.216 113.028 108.800 0.020 0.000 2.179 10 G HA2 -0.340 nan 3.960 nan 0.000 0.260 10 G HA3 -0.340 nan 3.960 nan 0.000 0.260 10 G C -1.409 173.510 174.900 0.030 0.000 0.977 10 G CA 0.209 45.323 45.100 0.022 0.000 0.641 10 G HN 0.336 8.638 8.290 0.020 0.000 0.533 11 L N 0.281 121.525 121.223 0.035 0.000 2.294 11 L HA 0.127 nan 4.340 nan 0.000 0.283 11 L C -0.883 176.024 176.870 0.061 0.000 1.015 11 L CA -1.005 53.864 54.840 0.047 0.000 0.831 11 L CB 0.446 42.528 42.059 0.039 0.000 1.217 11 L HN -0.841 7.322 8.230 0.030 0.084 0.420 12 R N 4.303 124.859 120.500 0.094 0.000 2.267 12 R HA 0.167 nan 4.340 nan 0.000 0.319 12 R C -0.676 175.695 176.300 0.118 0.000 1.067 12 R CA -1.720 54.461 56.100 0.134 0.000 0.936 12 R CB -0.752 29.689 30.300 0.234 0.000 1.006 12 R HN -0.264 8.329 8.270 0.098 -0.264 0.452 13 P HA -0.238 nan 4.420 nan 0.000 0.216 13 P C -0.739 176.552 177.300 -0.014 0.000 1.154 13 P CA 2.647 65.763 63.100 0.028 0.000 0.865 13 P CB -0.266 31.445 31.700 0.018 0.000 0.789 14 L N -7.064 114.138 121.223 -0.034 0.000 2.592 14 L HA 0.067 nan 4.340 nan 0.000 0.227 14 L C 0.055 176.573 176.870 -0.587 0.000 1.127 14 L CA 0.449 55.121 54.840 -0.280 0.000 0.884 14 L CB 0.029 41.883 42.059 -0.341 0.000 1.065 14 L HN -0.364 7.886 8.230 0.065 0.019 0.457 15 F N -2.323 117.629 119.950 0.003 0.000 1.939 15 F HA 0.136 nan 4.527 nan 0.000 0.225 15 F C 1.569 177.372 175.800 0.004 0.000 1.213 15 F CA 1.922 59.924 58.000 0.003 0.000 1.303 15 F CB 0.614 39.616 39.000 0.003 0.000 1.808 15 F HN -0.143 8.047 8.300 0.119 0.181 0.329 16 E N 0.920 121.255 120.200 0.225 0.000 2.058 16 E HA -0.286 nan 4.350 nan 0.000 0.194 16 E C 2.745 179.387 176.600 0.070 0.000 0.997 16 E CA 3.875 60.347 56.400 0.120 0.000 0.801 16 E CB -0.454 29.302 29.700 0.094 0.000 0.746 16 E HN 0.214 8.745 8.360 0.286 0.000 0.450 17 K N -1.973 118.461 120.400 0.057 0.000 2.360 17 K HA -0.170 nan 4.320 nan 0.000 0.201 17 K C 1.355 177.961 176.600 0.009 0.000 1.046 17 K CA 1.965 58.269 56.287 0.027 0.000 0.945 17 K CB -0.271 32.241 32.500 0.020 0.000 0.750 17 K HN -0.615 7.680 8.250 0.074 0.000 0.464 18 K N -3.366 117.035 120.400 0.001 0.000 2.374 18 K HA 0.092 nan 4.320 nan 0.000 0.202 18 K C -0.394 176.205 176.600 -0.002 0.000 1.040 18 K CA -0.861 55.414 56.287 -0.019 0.000 1.085 18 K CB 0.617 33.078 32.500 -0.066 0.000 0.873 18 K HN -0.507 7.577 8.250 0.014 0.175 0.539 19 S N -1.238 114.477 115.700 0.024 0.000 3.641 19 S HA -0.363 nan 4.470 nan 0.000 0.346 19 S C -0.837 173.790 174.600 0.046 0.000 1.074 19 S CA 1.109 59.332 58.200 0.037 0.000 1.026 19 S CB -0.755 62.459 63.200 0.022 0.000 0.908 19 S HN -0.437 7.694 8.310 0.034 0.199 0.479 20 L N -0.745 120.517 121.223 0.065 0.000 2.325 20 L HA 0.192 nan 4.340 nan 0.000 0.278 20 L C -0.758 176.272 176.870 0.267 0.000 1.023 20 L CA -1.049 53.852 54.840 0.101 0.000 0.811 20 L CB 2.433 44.485 42.059 -0.011 0.000 1.249 20 L HN -0.166 7.974 8.230 0.059 0.125 0.431 21 E N 0.641 120.982 120.200 0.236 0.000 2.204 21 E HA 0.186 nan 4.350 nan 0.000 0.276 21 E C -1.291 175.457 176.600 0.247 0.000 0.974 21 E CA -0.956 55.559 56.400 0.192 0.000 0.815 21 E CB 1.947 31.695 29.700 0.080 0.000 1.119 21 E HN -0.001 8.466 8.360 0.178 0.000 0.393 22 D N 4.932 125.309 120.400 -0.038 0.000 2.398 22 D HA 0.067 nan 4.640 nan 0.000 0.247 22 D C 0.901 177.169 176.300 -0.054 0.000 1.227 22 D CA -0.809 53.094 54.000 -0.162 0.000 0.980 22 D CB 0.664 41.056 40.800 -0.681 0.000 1.106 22 D HN 0.074 8.692 8.370 -0.170 -0.350 0.493 23 K N -2.480 117.897 120.400 -0.038 0.000 2.365 23 K HA -0.112 nan 4.320 nan 0.000 0.199 23 K C 0.797 177.376 176.600 -0.035 0.000 1.045 23 K CA 2.344 58.625 56.287 -0.010 0.000 0.962 23 K CB 0.264 32.767 32.500 0.004 0.000 0.759 23 K HN 0.382 8.596 8.250 -0.060 0.000 0.469 24 T N -6.220 108.295 114.554 -0.065 0.000 3.058 24 T HA 0.395 nan 4.350 nan 0.000 0.278 24 T C 1.000 175.650 174.700 -0.083 0.000 0.974 24 T CA -0.295 61.766 62.100 -0.065 0.000 0.893 24 T CB 0.050 68.882 68.868 -0.060 0.000 1.138 24 T HN -0.161 8.249 8.240 -0.093 -0.225 0.529 25 E N 1.789 121.930 120.200 -0.098 0.000 2.338 25 E HA -0.355 nan 4.350 nan 0.000 0.197 25 E C 1.235 177.769 176.600 -0.109 0.000 1.007 25 E CA 2.726 59.062 56.400 -0.106 0.000 0.849 25 E CB -0.853 28.780 29.700 -0.111 0.000 0.774 25 E HN -0.121 8.316 8.360 -0.100 -0.137 0.506 26 R N -0.188 120.259 120.500 -0.088 0.000 2.096 26 R HA -0.326 nan 4.340 nan 0.000 0.235 26 R C 1.782 178.010 176.300 -0.120 0.000 1.127 26 R CA 2.537 58.583 56.100 -0.090 0.000 0.968 26 R CB -0.610 29.655 30.300 -0.057 0.000 0.861 26 R HN 0.156 8.347 8.270 -0.072 0.035 0.440 27 E N -0.337 119.797 120.200 -0.109 0.000 2.085 27 E HA -0.320 nan 4.350 nan 0.000 0.194 27 E C 2.364 178.853 176.600 -0.185 0.000 0.994 27 E CA 2.986 59.317 56.400 -0.116 0.000 0.801 27 E CB -0.413 29.237 29.700 -0.083 0.000 0.743 27 E HN -0.610 7.682 8.360 -0.092 0.013 0.453 28 L N -1.341 119.749 121.223 -0.221 0.000 1.989 28 L HA -0.299 nan 4.340 nan 0.000 0.211 28 L C 2.900 179.302 176.870 -0.780 0.000 1.071 28 L CA 2.994 57.606 54.840 -0.378 0.000 0.749 28 L CB -0.422 41.490 42.059 -0.244 0.000 0.890 28 L HN -0.730 7.399 8.230 -0.168 0.000 0.431 29 L N -2.841 118.060 121.223 -0.537 0.000 2.141 29 L HA -0.371 nan 4.340 nan 0.000 0.209 29 L C 2.714 179.374 176.870 -0.350 0.000 1.094 29 L CA 3.106 57.644 54.840 -0.503 0.000 0.763 29 L CB -0.531 41.411 42.059 -0.196 0.000 0.908 29 L HN -0.205 7.827 8.230 -0.330 0.000 0.437 30 E N -1.110 118.940 120.200 -0.250 0.000 2.274 30 E HA -0.231 nan 4.350 nan 0.000 0.194 30 E C 1.293 177.819 176.600 -0.124 0.000 0.996 30 E CA 2.423 58.739 56.400 -0.140 0.000 0.840 30 E CB -0.201 29.440 29.700 -0.098 0.000 0.772 30 E HN 0.322 8.414 8.360 -0.247 0.120 0.491 31 S N -2.405 113.173 115.700 -0.203 0.000 2.496 31 S HA -0.130 nan 4.470 nan 0.000 0.224 31 S C 0.313 174.952 174.600 0.066 0.000 0.996 31 S CA 1.021 59.172 58.200 -0.082 0.000 0.927 31 S CB 0.691 63.845 63.200 -0.075 0.000 0.774 31 S HN -0.587 7.379 8.310 -0.339 0.141 0.524 32 Y N 0.000 120.296 120.300 -0.006 0.000 2.660 32 Y HA 0.000 nan 4.550 nan 0.000 0.201 32 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 32 Y CB 0.000 38.456 38.460 -0.006 0.000 1.050 32 Y HN 0.000 7.986 8.280 -0.216 0.165 0.758