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 3ajb_1_B DATA FIRST_RESID 15 DATA SEQUENCE DRELEELLES ALDDFDKAKP SPAPPS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 15 D C 0.000 176.303 176.300 0.005 0.000 2.045 15 D CA 0.000 54.003 54.000 0.005 0.000 0.868 15 D CB 0.000 40.802 40.800 0.004 0.000 0.688 16 R N -0.376 120.127 120.500 0.005 0.000 2.492 16 R HA 0.687 5.027 4.340 0.000 0.000 0.219 16 R C 2.320 178.623 176.300 0.005 0.000 0.886 16 R CA 2.134 58.237 56.100 0.005 0.000 1.003 16 R CB -0.958 29.344 30.300 0.004 0.000 1.345 16 R HN 0.900 nan 8.270 nan 0.000 0.631 17 E N 1.039 121.242 120.200 0.004 0.000 2.118 17 E HA -0.029 4.321 4.350 0.000 0.000 0.195 17 E C 1.969 178.573 176.600 0.006 0.000 0.992 17 E CA 1.501 57.903 56.400 0.004 0.000 0.804 17 E CB -0.586 29.116 29.700 0.003 0.000 0.741 17 E HN 0.400 nan 8.360 nan 0.000 0.458 18 L N 1.350 122.577 121.223 0.006 0.000 1.971 18 L HA -0.208 4.132 4.340 0.000 0.000 0.215 18 L C 2.544 179.421 176.870 0.011 0.000 1.072 18 L CA 2.746 57.591 54.840 0.009 0.000 0.758 18 L CB -1.011 41.053 42.059 0.009 0.000 0.889 18 L HN 0.391 nan 8.230 nan 0.000 0.433 19 E N -0.530 119.676 120.200 0.010 0.000 2.065 19 E HA -0.324 4.026 4.350 0.000 0.000 0.201 19 E C 2.334 178.942 176.600 0.013 0.000 1.016 19 E CA 1.598 58.005 56.400 0.012 0.000 0.818 19 E CB -1.109 28.597 29.700 0.009 0.000 0.749 19 E HN 0.857 nan 8.360 nan 0.000 0.453 20 E N -0.025 120.182 120.200 0.010 0.000 2.274 20 E HA 0.008 4.358 4.350 0.000 0.000 0.194 20 E C 1.872 178.479 176.600 0.011 0.000 0.996 20 E CA 1.218 57.624 56.400 0.010 0.000 0.840 20 E CB -0.603 29.102 29.700 0.007 0.000 0.772 20 E HN 0.266 nan 8.360 nan 0.000 0.491 21 L N -0.093 121.137 121.223 0.011 0.000 2.044 21 L HA 0.071 4.411 4.340 0.000 0.000 0.205 21 L C 2.481 179.362 176.870 0.019 0.000 1.075 21 L CA 1.447 56.293 54.840 0.010 0.000 0.747 21 L CB -0.228 41.836 42.059 0.008 0.000 0.903 21 L HN 0.371 nan 8.230 nan 0.000 0.435 22 L N -0.585 120.653 121.223 0.025 0.000 2.083 22 L HA -0.146 4.194 4.340 0.000 0.000 0.209 22 L C 2.497 179.397 176.870 0.049 0.000 1.083 22 L CA 0.965 55.829 54.840 0.040 0.000 0.752 22 L CB -0.818 41.263 42.059 0.037 0.000 0.899 22 L HN 0.304 nan 8.230 nan 0.000 0.433 23 E N -0.583 119.639 120.200 0.036 0.000 2.208 23 E HA -0.134 4.216 4.350 0.000 0.000 0.193 23 E C 2.295 178.919 176.600 0.040 0.000 0.988 23 E CA 1.022 57.445 56.400 0.038 0.000 0.828 23 E CB -0.181 29.534 29.700 0.025 0.000 0.763 23 E HN 0.283 nan 8.360 nan 0.000 0.478 24 S N 0.518 116.235 115.700 0.029 0.000 2.362 24 S HA -0.012 4.458 4.470 0.000 0.000 0.221 24 S C 2.067 176.680 174.600 0.022 0.000 1.032 24 S CA 0.996 59.209 58.200 0.021 0.000 0.973 24 S CB -0.057 63.148 63.200 0.008 0.000 0.849 24 S HN 0.276 nan 8.310 nan 0.000 0.465 25 A N 1.643 124.477 122.820 0.023 0.000 1.908 25 A HA -0.071 4.249 4.320 0.000 0.000 0.218 25 A C 2.126 179.752 177.584 0.071 0.000 1.181 25 A CA 1.758 53.797 52.037 0.003 0.000 0.627 25 A CB -1.067 17.940 19.000 0.012 0.000 0.818 25 A HN 0.565 nan 8.150 nan 0.000 0.445 26 L N 0.280 121.609 121.223 0.177 0.000 2.089 26 L HA -0.236 4.104 4.340 0.000 0.000 0.213 26 L C 1.506 178.535 176.870 0.266 0.000 1.079 26 L CA 2.423 57.441 54.840 0.296 0.000 0.758 26 L CB -0.516 41.638 42.059 0.158 0.000 0.891 26 L HN 0.414 nan 8.230 nan 0.000 0.433 27 D N -0.719 119.759 120.400 0.129 0.000 2.348 27 D HA -0.128 4.512 4.640 0.000 0.000 0.216 27 D C 1.070 177.413 176.300 0.071 0.000 0.970 27 D CA 0.878 54.933 54.000 0.092 0.000 0.889 27 D CB 0.003 40.831 40.800 0.047 0.000 0.912 27 D HN 0.497 nan 8.370 nan 0.000 0.524 28 D N -0.428 119.981 120.400 0.016 0.000 2.349 28 D HA -0.006 4.634 4.640 0.000 0.000 0.215 28 D C 1.665 177.873 176.300 -0.153 0.000 1.016 28 D CA 0.012 53.951 54.000 -0.101 0.000 0.870 28 D CB -0.112 40.576 40.800 -0.188 0.000 0.917 28 D HN 0.213 nan 8.370 nan 0.000 0.524 29 F N 1.983 121.933 119.950 -0.000 0.000 2.102 29 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 29 F C 2.798 178.598 175.800 -0.000 0.000 1.105 29 F CA 1.733 59.733 58.000 -0.000 0.000 1.239 29 F CB -0.931 38.069 39.000 -0.000 0.000 0.991 29 F HN 0.033 nan 8.300 nan 0.000 0.474 30 D N -0.049 120.456 120.400 0.175 0.000 2.117 30 D HA -0.160 4.480 4.640 0.000 0.000 0.197 30 D C 2.152 178.481 176.300 0.048 0.000 0.987 30 D CA 1.622 55.678 54.000 0.092 0.000 0.829 30 D CB -0.839 40.004 40.800 0.071 0.000 0.961 30 D HN 0.156 nan 8.370 nan 0.000 0.460 31 K N -0.666 119.751 120.400 0.028 0.000 2.360 31 K HA 0.278 4.598 4.320 0.000 0.000 0.201 31 K C 2.414 179.007 176.600 -0.011 0.000 1.046 31 K CA 0.880 57.167 56.287 0.001 0.000 0.945 31 K CB -0.211 32.281 32.500 -0.014 0.000 0.750 31 K HN 0.687 nan 8.250 nan 0.000 0.464 32 A N 0.030 122.842 122.820 -0.013 0.000 2.220 32 A HA 0.296 4.616 4.320 0.000 0.000 0.211 32 A C 1.400 178.985 177.584 0.000 0.000 1.176 32 A CA 0.591 52.613 52.037 -0.024 0.000 0.834 32 A CB -0.225 18.737 19.000 -0.064 0.000 0.868 32 A HN 0.447 nan 8.150 nan 0.000 0.488 33 K N 1.309 121.720 120.400 0.019 0.000 2.132 33 K HA 0.522 4.842 4.320 0.000 0.000 0.240 33 K C -1.900 174.708 176.600 0.013 0.000 1.036 33 K CA -0.719 55.582 56.287 0.023 0.000 0.888 33 K CB -0.973 31.547 32.500 0.034 0.000 1.071 33 K HN 0.426 nan 8.250 nan 0.000 0.502 34 P HA 0.528 nan 4.420 nan 0.000 0.284 34 P C -0.054 177.251 177.300 0.008 0.000 1.287 34 P CA -0.173 62.932 63.100 0.008 0.000 0.824 34 P CB 0.837 32.541 31.700 0.008 0.000 1.180 35 S N 0.211 115.914 115.700 0.006 0.000 2.655 35 S HA 0.695 5.165 4.470 0.000 0.000 0.265 35 S C -1.787 172.816 174.600 0.005 0.000 1.240 35 S CA -0.714 57.489 58.200 0.005 0.000 0.986 35 S CB -1.200 62.002 63.200 0.003 0.000 0.985 35 S HN 0.513 nan 8.310 nan 0.000 0.562 36 P HA 0.805 nan 4.420 nan 0.000 0.292 36 P C -1.690 175.612 177.300 0.003 0.000 1.313 36 P CA -0.618 62.484 63.100 0.004 0.000 0.965 36 P CB 1.698 33.400 31.700 0.005 0.000 1.303 37 A N 1.263 124.085 122.820 0.003 0.000 2.371 37 A HA 0.628 4.948 4.320 0.000 0.000 0.311 37 A C -2.020 175.566 177.584 0.002 0.000 1.068 37 A CA -1.042 50.996 52.037 0.002 0.000 0.744 37 A CB 0.908 19.909 19.000 0.002 0.000 1.239 37 A HN 0.355 nan 8.150 nan 0.000 0.435 38 P HA 0.069 nan 4.420 nan 0.000 0.225 38 P C -1.334 175.967 177.300 0.002 0.000 1.156 38 P CA 0.780 63.881 63.100 0.002 0.000 0.787 38 P CB -0.349 31.352 31.700 0.001 0.000 0.802 39 P HA 0.186 nan 4.420 nan 0.000 0.261 39 P C -0.536 176.764 177.300 0.001 0.000 1.268 39 P CA 0.308 63.409 63.100 0.001 0.000 0.833 39 P CB 0.547 32.248 31.700 0.001 0.000 1.231 40 S N 0.000 115.701 115.700 0.002 0.000 2.498 40 S HA 0.000 4.470 4.470 0.000 0.000 0.327 40 S CA 0.000 58.201 58.200 0.002 0.000 1.107 40 S CB 0.000 63.201 63.200 0.002 0.000 0.593 40 S HN 0.000 nan 8.310 nan 0.000 0.517