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 1i93_1_A DATA FIRST_RESID 2 DATA SEQUENCE cHWLRGDMRR c 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 2 c HA 0.000 4.615 4.570 0.075 0.000 0.325 2 c C 0.000 174.208 174.090 0.197 0.000 1.270 2 c CA 0.000 56.408 56.329 0.132 0.000 1.963 2 c CB 0.000 42.576 42.510 0.109 0.000 2.134 3 H N -3.173 115.972 119.070 0.125 0.000 2.380 3 H HA 0.190 4.808 4.556 0.103 0.000 0.231 3 H C -1.557 173.925 175.328 0.256 0.000 1.415 3 H CA -1.351 54.780 56.048 0.138 0.000 1.433 3 H CB -0.534 29.288 29.762 0.099 0.000 1.544 3 H HN -0.310 7.873 8.280 -0.161 0.000 0.503 4 W N 4.225 125.441 121.300 -0.140 0.000 1.639 4 W HA 0.196 4.766 4.660 -0.149 0.000 0.307 4 W C -1.734 174.757 176.519 -0.046 0.000 0.809 4 W CA -0.850 56.416 57.345 -0.132 0.000 2.583 4 W CB 0.637 30.005 29.460 -0.154 0.000 2.213 4 W HN -0.382 7.916 8.180 0.197 0.000 0.549 5 L N 1.626 122.737 121.223 -0.187 0.000 3.030 5 L HA 0.268 4.410 4.340 -0.330 0.000 0.252 5 L C -0.412 176.301 176.870 -0.262 0.000 1.316 5 L CA -0.607 54.087 54.840 -0.243 0.000 0.975 5 L CB -0.148 41.860 42.059 -0.085 0.000 1.357 5 L HN -0.182 8.022 8.230 -0.043 0.000 0.534 6 R N 0.373 120.619 120.500 -0.423 0.000 3.847 6 R HA -0.344 3.785 4.340 -0.351 0.000 0.304 6 R C -0.406 175.811 176.300 -0.139 0.000 1.203 6 R CA 0.817 56.741 56.100 -0.293 0.000 0.835 6 R CB -1.948 28.209 30.300 -0.239 0.000 1.253 6 R HN 0.043 7.883 8.270 -0.717 0.000 0.516 7 G N -5.319 103.432 108.800 -0.083 0.000 2.142 7 G HA2 -0.386 3.593 3.960 0.032 0.000 0.225 7 G HA3 -0.386 3.565 3.960 -0.015 0.000 0.225 7 G C -0.582 174.308 174.900 -0.017 0.000 1.015 7 G CA -0.085 45.007 45.100 -0.014 0.000 0.716 7 G HN 0.153 8.341 8.290 -0.096 0.045 0.508 8 D N -0.080 120.302 120.400 -0.031 0.000 2.360 8 D HA 0.074 4.700 4.640 -0.023 0.000 0.289 8 D C 0.540 176.841 176.300 0.001 0.000 1.183 8 D CA -0.752 53.234 54.000 -0.023 0.000 1.082 8 D CB 0.612 41.387 40.800 -0.041 0.000 1.146 8 D HN -0.116 8.100 8.370 -0.051 0.123 0.545 9 M N 0.742 120.343 119.600 0.002 0.000 3.042 9 M HA -0.106 4.382 4.480 0.014 0.000 0.283 9 M C -0.278 176.040 176.300 0.030 0.000 1.473 9 M CA 0.816 56.124 55.300 0.013 0.000 1.583 9 M CB -1.471 31.133 32.600 0.008 0.000 1.221 9 M HN 0.044 8.330 8.290 -0.007 0.000 0.518 10 R N 3.039 123.569 120.500 0.049 0.000 4.609 10 R HA 0.179 4.572 4.340 0.088 0.000 0.235 10 R C -0.463 175.880 176.300 0.072 0.000 1.836 10 R CA 0.105 56.257 56.100 0.088 0.000 1.564 10 R CB -1.703 28.688 30.300 0.151 0.000 1.382 10 R HN 0.271 8.546 8.270 0.044 0.022 0.776 11 R N 0.042 120.571 120.500 0.048 0.000 2.052 11 R HA -0.166 4.193 4.340 0.032 0.000 0.226 11 R C 0.253 176.579 176.300 0.043 0.000 1.145 11 R CA 1.156 57.278 56.100 0.037 0.000 0.952 11 R CB -0.011 30.304 30.300 0.025 0.000 0.847 11 R HN -0.100 8.109 8.270 0.041 0.086 0.431 12 c N 0.000 118.626 118.600 0.043 0.000 0.000 12 c HA 0.000 4.594 4.570 0.039 0.000 0.000 12 c CA 0.000 56.355 56.329 0.043 0.000 0.000 12 c CB 0.000 42.547 42.510 0.061 0.000 0.000 12 c HN 0.000 8.254 8.230 0.040 0.000 0.000