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 1rsx_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKNGDGEVSF EE 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 D HA 0.000 4.675 4.640 0.059 0.000 0.175 1 D C 0.000 176.329 176.300 0.048 0.000 2.045 1 D CA 0.000 54.029 54.000 0.048 0.000 0.868 1 D CB 0.000 40.819 40.800 0.031 0.000 0.688 2 K N 5.324 125.764 120.400 0.068 0.000 3.006 2 K HA 0.100 4.442 4.320 0.035 0.000 0.262 2 K C -1.068 175.541 176.600 0.016 0.000 1.289 2 K CA -0.903 55.411 56.287 0.046 0.000 1.245 2 K CB -1.490 31.051 32.500 0.067 0.000 1.614 2 K HN 0.456 8.612 8.250 0.101 0.155 0.322 3 N N -1.003 117.706 118.700 0.015 0.000 2.416 3 N HA -0.015 4.721 4.740 -0.006 0.000 0.326 3 N C -0.909 174.605 175.510 0.006 0.000 0.742 3 N CA 0.797 53.849 53.050 0.004 0.000 0.558 3 N CB 1.681 40.171 38.487 0.005 0.000 2.406 3 N HN -0.175 8.152 8.380 0.020 0.065 1.113 4 G N -1.854 106.954 108.800 0.012 0.000 2.135 4 G HA2 -0.285 3.722 3.960 0.012 0.000 0.183 4 G HA3 -0.285 3.679 3.960 0.007 0.000 0.183 4 G C -0.706 174.200 174.900 0.010 0.000 1.004 4 G CA 0.342 45.449 45.100 0.010 0.000 0.677 4 G HN 0.114 8.660 8.290 0.018 -0.245 0.512 5 D N 1.009 121.417 120.400 0.014 0.000 2.388 5 D HA 0.139 4.785 4.640 0.010 0.000 0.221 5 D C 0.998 177.307 176.300 0.015 0.000 1.133 5 D CA 0.034 54.042 54.000 0.013 0.000 0.831 5 D CB 0.390 41.199 40.800 0.015 0.000 0.962 5 D HN -0.505 8.024 8.370 0.017 -0.149 0.502 6 G N 0.489 109.299 108.800 0.016 0.000 3.078 6 G HA2 -0.501 3.468 3.960 0.014 0.000 0.227 6 G HA3 -0.501 3.467 3.960 0.013 0.000 0.227 6 G C -0.622 174.289 174.900 0.020 0.000 1.306 6 G CA 0.801 45.910 45.100 0.015 0.000 0.841 6 G HN 0.519 9.172 8.290 0.016 -0.353 0.530 7 E N 2.522 122.735 120.200 0.022 0.000 2.516 7 E HA -0.276 4.087 4.350 0.021 0.000 0.270 7 E C 0.597 177.219 176.600 0.036 0.000 1.130 7 E CA 0.156 56.572 56.400 0.027 0.000 1.023 7 E CB 0.289 30.008 29.700 0.031 0.000 1.004 7 E HN -0.208 8.070 8.360 0.020 0.094 0.463 8 V N 2.487 122.422 119.914 0.034 0.000 2.159 8 V HA -0.148 4.131 4.120 0.036 -0.137 0.296 8 V C -0.549 175.592 176.094 0.078 0.000 1.762 8 V CA -0.049 62.273 62.300 0.038 0.000 1.708 8 V CB -1.724 30.106 31.823 0.011 0.000 1.484 8 V HN 0.457 8.663 8.190 0.027 0.000 0.512 9 S N 4.493 120.255 115.700 0.103 0.000 3.570 9 S HA -0.182 4.416 4.470 0.213 0.000 0.259 9 S C 0.230 175.011 174.600 0.303 0.000 1.150 9 S CA 0.839 59.145 58.200 0.178 0.000 1.139 9 S CB -1.412 61.850 63.200 0.103 0.000 1.624 9 S HN 0.275 8.697 8.310 0.075 -0.067 0.525 10 F N -1.595 118.355 119.950 -0.000 0.000 3.021 10 F HA -0.516 4.011 4.527 -0.000 0.000 0.294 10 F C -1.639 174.161 175.800 -0.000 0.000 0.761 10 F CA 1.914 59.913 58.000 -0.000 0.000 1.102 10 F CB -1.223 37.777 39.000 -0.000 0.000 1.380 10 F HN 0.571 8.999 8.300 0.249 0.021 0.387 11 E N -3.671 116.605 120.200 0.125 0.000 2.408 11 E HA 0.291 4.674 4.350 0.055 0.000 0.266 11 E C -1.989 174.634 176.600 0.040 0.000 1.025 11 E CA -0.921 55.523 56.400 0.072 0.000 0.881 11 E CB 4.357 34.103 29.700 0.077 0.000 1.660 11 E HN -0.729 7.593 8.360 0.119 0.110 0.458 12 E N 0.000 120.217 120.200 0.029 0.000 2.725 12 E HA 0.000 4.401 4.350 0.021 -0.038 0.291 12 E CA 0.000 56.411 56.400 0.018 0.000 0.976 12 E CB 0.000 29.706 29.700 0.010 0.000 0.812 12 E HN 0.000 8.378 8.360 0.030 0.000 0.440