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 1c9a_1_A DATA FIRST_RESID 1 DATA SEQUENCE GNLWATGHFM 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 3.969 3.960 0.015 0.000 0.244 1 G C 0.000 174.924 174.900 0.041 0.000 0.946 1 G CA 0.000 45.114 45.100 0.024 0.000 0.502 2 N N 3.385 122.135 118.700 0.083 0.000 2.476 2 N HA 0.253 5.088 4.740 0.158 0.000 0.257 2 N C -0.460 175.156 175.510 0.177 0.000 0.970 2 N CA -0.543 52.602 53.050 0.158 0.000 0.938 2 N CB 1.149 39.749 38.487 0.188 0.000 1.144 2 N HN 0.125 8.551 8.380 0.077 0.000 0.500 3 L N -1.471 119.868 121.223 0.195 0.000 2.575 3 L HA 0.297 4.723 4.340 0.143 0.000 0.228 3 L C 1.003 178.047 176.870 0.290 0.000 1.075 3 L CA 0.494 55.442 54.840 0.180 0.000 0.867 3 L CB 0.669 42.795 42.059 0.110 0.000 1.097 3 L HN 0.340 8.672 8.230 0.170 0.000 0.485 4 W N -0.528 120.802 121.300 0.051 0.000 3.114 4 W HA 0.164 4.864 4.660 0.066 0.000 0.279 4 W C -0.556 176.022 176.519 0.099 0.000 1.277 4 W CA -1.127 56.256 57.345 0.064 0.000 1.630 4 W CB -1.281 28.204 29.460 0.041 0.000 1.087 4 W HN -0.383 8.132 8.180 0.558 0.000 0.637 5 A N -0.870 122.194 122.820 0.407 0.000 2.206 5 A HA -0.034 4.148 4.320 -0.229 0.000 0.211 5 A C 0.257 177.991 177.584 0.251 0.000 1.158 5 A CA 2.129 54.241 52.037 0.125 0.000 0.761 5 A CB -1.053 18.108 19.000 0.268 0.000 0.801 5 A HN -0.298 8.192 8.150 0.643 0.046 0.473 6 T N -2.739 111.960 114.554 0.243 0.000 3.028 6 T HA 0.100 4.598 4.350 0.246 0.000 0.250 6 T C 1.780 176.519 174.700 0.065 0.000 0.979 6 T CA 2.049 64.261 62.100 0.186 0.000 1.004 6 T CB 1.610 70.554 68.868 0.127 0.000 1.120 6 T HN -0.668 7.630 8.240 0.231 0.081 0.482 7 G N 1.115 109.975 108.800 0.100 0.000 2.516 7 G HA2 -0.319 3.662 3.960 0.034 0.000 0.221 7 G HA3 -0.319 3.697 3.960 0.093 0.000 0.221 7 G C 0.281 175.191 174.900 0.016 0.000 1.107 7 G CA 2.071 47.206 45.100 0.058 0.000 0.747 7 G HN -0.454 7.927 8.290 0.152 0.000 0.567 8 H N -0.477 118.580 119.070 -0.022 0.000 2.321 8 H HA -0.197 4.296 4.556 -0.105 0.000 0.300 8 H C 0.951 176.272 175.328 -0.012 0.000 1.087 8 H CA 1.686 57.679 56.048 -0.091 0.000 1.319 8 H CB 0.034 29.670 29.762 -0.211 0.000 1.379 8 H HN -0.364 7.955 8.280 0.169 0.063 0.501 9 F N -1.044 118.098 119.950 -1.347 0.000 2.743 9 F HA 0.044 4.300 4.527 -0.451 0.000 0.297 9 F C 0.194 175.781 175.800 -0.356 0.000 1.131 9 F CA -0.009 57.520 58.000 -0.785 0.000 1.426 9 F CB 0.681 39.098 39.000 -0.972 0.000 1.116 9 F HN -0.469 6.785 8.300 -1.742 0.000 0.583 10 M N 0.000 119.556 119.600 -0.074 0.000 2.572 10 M HA 0.000 4.461 4.480 -0.032 0.000 0.227 10 M CA 0.000 55.282 55.300 -0.031 0.000 0.988 10 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 10 M HN 0.000 8.033 8.290 -0.154 0.164 0.411