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 1yt6_36_A DATA FIRST_RESID 1 DATA SEQUENCE AcLPWSDGPc 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 A HA 0.000 4.303 4.320 -0.029 0.000 0.244 1 A C 0.000 177.553 177.584 -0.051 0.000 1.274 1 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 1 A CB 0.000 18.975 19.000 -0.041 0.000 0.831 2 c N -0.181 118.386 118.600 -0.054 0.000 2.605 2 c HA 0.137 4.671 4.570 -0.060 0.000 0.340 2 c C 0.462 174.475 174.090 -0.128 0.000 2.213 2 c CA -0.929 55.360 56.329 -0.068 0.000 1.873 2 c CB 0.801 43.288 42.510 -0.038 0.000 1.927 2 c HN -0.021 8.183 8.230 -0.044 0.000 0.483 3 L N 0.639 121.758 121.223 -0.173 0.000 2.473 3 L HA 0.008 4.132 4.340 -0.359 0.000 0.280 3 L C 0.177 176.781 176.870 -0.444 0.000 1.266 3 L CA 0.061 54.678 54.840 -0.372 0.000 0.824 3 L CB -1.155 40.606 42.059 -0.496 0.000 1.091 3 L HN 0.023 8.184 8.230 -0.116 0.000 0.534 4 P HA -0.113 4.111 4.420 -0.327 0.000 0.215 4 P C -0.586 176.485 177.300 -0.381 0.000 1.153 4 P CA 1.981 64.737 63.100 -0.574 0.000 0.853 4 P CB 0.169 31.419 31.700 -0.750 0.000 0.788 5 W N -3.725 117.575 121.300 -0.000 0.000 2.410 5 W HA 0.350 5.010 4.660 -0.000 0.000 0.400 5 W C -1.332 175.187 176.519 -0.000 0.000 0.777 5 W CA -2.028 55.317 57.345 -0.000 0.000 2.632 5 W CB -1.483 27.977 29.460 -0.000 0.000 1.504 5 W HN -0.006 7.275 8.180 -1.499 0.000 0.757 6 S N -0.322 115.457 115.700 0.132 0.000 3.388 6 S HA -0.399 4.094 4.470 0.038 0.000 0.569 6 S C -1.590 173.133 174.600 0.205 0.000 0.676 6 S CA 0.723 58.995 58.200 0.119 0.000 1.373 6 S CB -0.374 62.897 63.200 0.118 0.000 1.106 6 S HN -0.534 7.698 8.310 -0.013 0.071 0.833 7 D N 5.265 125.731 120.400 0.110 0.000 2.530 7 D HA 0.010 4.742 4.640 0.153 0.000 0.193 7 D C -1.407 174.928 176.300 0.059 0.000 1.243 7 D CA -0.117 53.977 54.000 0.157 0.000 0.803 7 D CB 1.083 42.124 40.800 0.401 0.000 1.955 7 D HN -0.382 8.001 8.370 0.021 0.000 0.529 8 G N 1.696 110.529 108.800 0.056 0.000 2.381 8 G HA2 -0.178 3.803 3.960 0.035 0.000 0.672 8 G HA3 -0.178 3.787 3.960 0.007 0.000 0.672 8 G C -2.854 172.057 174.900 0.017 0.000 1.324 8 G CA -0.606 44.510 45.100 0.027 0.000 0.975 8 G HN -0.260 8.072 8.290 0.070 0.000 0.593 9 P HA 0.257 4.684 4.420 0.011 0.000 0.275 9 P C -1.076 176.224 177.300 0.001 0.000 1.276 9 P CA -0.295 62.809 63.100 0.007 0.000 0.782 9 P CB -0.680 31.023 31.700 0.005 0.000 0.851 10 c N 0.000 118.602 118.600 0.003 0.000 2.653 10 c HA 0.000 4.567 4.570 -0.004 0.000 0.325 10 c CA 0.000 56.328 56.329 -0.001 0.000 1.963 10 c CB 0.000 42.507 42.510 -0.004 0.000 2.134 10 c HN 0.000 8.234 8.230 0.007 0.000 0.568