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 2pjx_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRDRTHELRQ GDNISDDED 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 R N 0.689 121.193 120.500 0.008 0.000 2.159 2 R HA -0.115 4.225 4.340 0.000 0.000 0.252 2 R C 0.480 176.786 176.300 0.010 0.000 1.144 2 R CA 2.275 58.379 56.100 0.007 0.000 0.961 2 R CB -0.088 30.215 30.300 0.004 0.000 0.877 2 R HN 0.731 nan 8.270 nan 0.000 0.444 3 D N -0.338 120.069 120.400 0.012 0.000 2.329 3 D HA 0.123 4.763 4.640 0.000 0.000 0.232 3 D C 0.061 176.379 176.300 0.030 0.000 1.088 3 D CA -0.165 53.846 54.000 0.017 0.000 0.835 3 D CB 0.951 41.757 40.800 0.011 0.000 1.078 3 D HN 0.086 nan 8.370 nan 0.000 0.495 4 R N 1.850 122.370 120.500 0.033 0.000 2.508 4 R HA 0.101 4.441 4.340 0.000 0.000 0.300 4 R C 1.514 177.845 176.300 0.051 0.000 0.970 4 R CA -0.072 56.053 56.100 0.042 0.000 1.102 4 R CB 0.569 30.884 30.300 0.026 0.000 1.246 4 R HN 0.344 nan 8.270 nan 0.000 0.539 5 T N 0.115 114.703 114.554 0.056 0.000 2.737 5 T HA -0.230 4.120 4.350 0.000 0.000 0.269 5 T C 1.463 176.219 174.700 0.093 0.000 1.040 5 T CA 1.718 63.854 62.100 0.060 0.000 1.142 5 T CB -0.293 68.609 68.868 0.057 0.000 0.861 5 T HN 0.343 nan 8.240 nan 0.000 0.456 6 H N 1.872 120.942 119.070 -0.000 0.000 2.299 6 H HA -0.053 4.503 4.556 -0.000 0.000 0.302 6 H C 2.309 177.637 175.328 -0.000 0.000 1.078 6 H CA 1.981 58.029 56.048 -0.000 0.000 1.323 6 H CB -0.231 29.531 29.762 -0.000 0.000 1.381 6 H HN 0.662 nan 8.280 nan 0.000 0.498 7 E N 0.321 120.524 120.200 0.004 0.000 2.338 7 E HA -0.113 4.237 4.350 0.000 0.000 0.197 7 E C 1.928 178.494 176.600 -0.056 0.000 1.007 7 E CA 0.390 56.754 56.400 -0.059 0.000 0.849 7 E CB -0.090 29.606 29.700 -0.007 0.000 0.774 7 E HN 0.294 nan 8.360 nan 0.000 0.506 8 L N 1.691 122.896 121.223 -0.030 0.000 1.913 8 L HA -0.147 4.193 4.340 0.000 0.000 0.217 8 L C 2.043 178.884 176.870 -0.049 0.000 1.086 8 L CA 1.650 56.475 54.840 -0.026 0.000 0.772 8 L CB -1.039 41.017 42.059 -0.005 0.000 0.887 8 L HN 0.218 nan 8.230 nan 0.000 0.432 9 R N -0.105 120.367 120.500 -0.046 0.000 2.805 9 R HA -0.316 4.024 4.340 0.000 0.000 0.276 9 R C 1.527 177.785 176.300 -0.070 0.000 0.719 9 R CA 2.395 58.461 56.100 -0.056 0.000 0.586 9 R CB -1.299 28.959 30.300 -0.070 0.000 0.640 9 R HN 0.577 nan 8.270 nan 0.000 0.330 10 Q N 0.271 120.005 119.800 -0.110 0.000 2.182 10 Q HA 0.211 4.551 4.340 0.000 0.000 0.305 10 Q C 0.935 176.857 176.000 -0.129 0.000 0.880 10 Q CA 0.121 55.868 55.803 -0.094 0.000 1.131 10 Q CB 0.790 29.486 28.738 -0.070 0.000 1.237 10 Q HN 0.567 nan 8.270 nan 0.000 0.447 11 G N 0.304 109.013 108.800 -0.152 0.000 2.615 11 G HA2 -0.147 3.813 3.960 0.000 0.000 0.213 11 G HA3 -0.147 3.813 3.960 0.000 0.000 0.213 11 G C 0.953 175.808 174.900 -0.076 0.000 1.215 11 G CA 0.399 45.412 45.100 -0.145 0.000 0.843 11 G HN 0.307 nan 8.290 nan 0.000 0.571 12 D N 0.410 120.775 120.400 -0.058 0.000 2.178 12 D HA -0.108 4.532 4.640 0.000 0.000 0.202 12 D C 2.273 178.554 176.300 -0.031 0.000 0.974 12 D CA 0.644 54.623 54.000 -0.035 0.000 0.841 12 D CB -0.229 40.555 40.800 -0.026 0.000 0.953 12 D HN 0.167 nan 8.370 nan 0.000 0.478 13 N N 0.914 119.592 118.700 -0.037 0.000 2.049 13 N HA -0.189 4.551 4.740 0.000 0.000 0.198 13 N C 1.585 177.080 175.510 -0.025 0.000 1.030 13 N CA 2.028 55.060 53.050 -0.030 0.000 0.870 13 N CB -0.251 38.216 38.487 -0.034 0.000 1.045 13 N HN 0.326 nan 8.380 nan 0.000 0.434 14 I N -1.493 119.059 120.570 -0.029 0.000 4.057 14 I HA 0.256 4.426 4.170 0.000 0.000 0.334 14 I C 1.664 177.769 176.117 -0.020 0.000 1.308 14 I CA 0.850 62.136 61.300 -0.022 0.000 1.125 14 I CB -1.212 36.775 38.000 -0.022 0.000 1.034 14 I HN 0.224 nan 8.210 nan 0.000 0.401 15 S N 0.639 116.325 115.700 -0.023 0.000 2.406 15 S HA -0.183 4.287 4.470 0.000 0.000 0.228 15 S C 1.729 176.321 174.600 -0.013 0.000 1.020 15 S CA 1.231 59.421 58.200 -0.017 0.000 0.965 15 S CB -0.627 62.562 63.200 -0.019 0.000 0.798 15 S HN 0.514 nan 8.310 nan 0.000 0.488 16 D N 1.322 121.713 120.400 -0.014 0.000 2.183 16 D HA -0.092 4.548 4.640 0.000 0.000 0.203 16 D C 1.016 177.310 176.300 -0.010 0.000 0.969 16 D CA 0.859 54.852 54.000 -0.011 0.000 0.842 16 D CB -0.420 40.373 40.800 -0.012 0.000 0.957 16 D HN 0.338 nan 8.370 nan 0.000 0.484 17 D N -0.335 120.059 120.400 -0.011 0.000 2.358 17 D HA -0.055 4.585 4.640 0.000 0.000 0.241 17 D C 1.016 177.312 176.300 -0.007 0.000 1.094 17 D CA 0.847 54.842 54.000 -0.009 0.000 0.907 17 D CB 0.309 41.104 40.800 -0.010 0.000 0.893 17 D HN 0.501 nan 8.370 nan 0.000 0.528 18 E N -0.510 119.686 120.200 -0.007 0.000 2.560 18 E HA 0.084 4.434 4.350 0.000 0.000 0.190 18 E C 0.450 177.047 176.600 -0.005 0.000 0.956 18 E CA 0.229 56.626 56.400 -0.005 0.000 1.515 18 E CB -0.165 29.532 29.700 -0.005 0.000 1.930 18 E HN 0.147 nan 8.360 nan 0.000 0.939 19 D N 0.000 120.397 120.400 -0.005 0.000 6.856 19 D HA 0.000 4.640 4.640 0.000 0.000 0.175 19 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 19 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 19 D HN 0.000 nan 8.370 nan 0.000 0.683