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 2d11_1_G DATA FIRST_RESID 321 DATA SEQUENCE RAPQMDWNRK REIFSNF 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 321 R HA 0.000 nan 4.340 nan 0.000 0.208 321 R C 0.000 176.301 176.300 0.002 0.000 0.893 321 R CA 0.000 56.100 56.100 0.000 0.000 0.921 321 R CB 0.000 30.300 30.300 0.001 0.000 0.687 322 A N 1.625 124.445 122.820 -0.000 0.000 2.310 322 A HA 0.663 4.983 4.320 -0.000 0.000 0.299 322 A C -2.103 175.482 177.584 0.001 0.000 1.147 322 A CA -1.082 50.955 52.037 0.001 0.000 0.818 322 A CB -0.168 18.827 19.000 -0.008 0.000 1.096 322 A HN 0.366 nan 8.150 nan 0.000 0.495 323 P HA 0.157 nan 4.420 nan 0.000 0.269 323 P C -0.545 176.753 177.300 -0.004 0.000 1.217 323 P CA -0.213 62.891 63.100 0.005 0.000 0.783 323 P CB 0.394 32.102 31.700 0.012 0.000 0.898 324 Q N 2.002 121.802 119.800 -0.000 0.000 2.271 324 Q HA 0.581 4.921 4.340 -0.000 0.000 0.258 324 Q C -0.358 175.642 176.000 0.000 0.000 0.936 324 Q CA -0.163 55.640 55.803 -0.000 0.000 0.909 324 Q CB 1.263 30.006 28.738 0.010 0.000 1.253 324 Q HN 0.576 nan 8.270 nan 0.000 0.440 325 M N 0.722 120.319 119.600 -0.004 0.000 2.949 325 M HA 0.463 4.943 4.480 -0.000 0.000 0.270 325 M C -1.488 174.825 176.300 0.022 0.000 1.221 325 M CA -1.019 54.282 55.300 0.002 0.000 0.818 325 M CB 1.796 34.386 32.600 -0.016 0.000 1.635 325 M HN 0.443 nan 8.290 nan 0.000 0.492 326 D N -0.115 120.318 120.400 0.054 0.000 2.326 326 D HA 0.249 4.889 4.640 -0.000 0.000 0.251 326 D C -0.293 176.096 176.300 0.148 0.000 1.023 326 D CA -0.338 53.749 54.000 0.145 0.000 0.966 326 D CB 1.312 42.201 40.800 0.147 0.000 1.156 326 D HN 0.826 nan 8.370 nan 0.000 0.494 327 W N 0.777 122.076 121.300 -0.003 0.000 2.387 327 W HA -0.060 4.600 4.660 -0.000 0.000 0.272 327 W C 1.870 178.388 176.519 -0.002 0.000 1.224 327 W CA 0.601 57.943 57.345 -0.005 0.000 1.210 327 W CB -0.723 28.731 29.460 -0.010 0.000 1.125 327 W HN 0.549 nan 8.180 nan 0.000 0.572 328 N N -0.331 118.483 118.700 0.191 0.000 2.207 328 N HA -0.124 4.616 4.740 -0.000 0.000 0.182 328 N C 1.739 177.283 175.510 0.057 0.000 1.020 328 N CA 1.183 54.299 53.050 0.109 0.000 0.858 328 N CB -0.319 38.218 38.487 0.083 0.000 0.991 328 N HN -0.082 nan 8.380 nan 0.000 0.427 329 R N 1.628 122.150 120.500 0.036 0.000 2.115 329 R HA 0.099 4.438 4.340 -0.000 0.000 0.226 329 R C 1.490 177.773 176.300 -0.028 0.000 1.100 329 R CA 1.237 57.336 56.100 -0.002 0.000 0.980 329 R CB 0.088 30.385 30.300 -0.005 0.000 0.875 329 R HN 0.111 nan 8.270 nan 0.000 0.445 330 K N -0.148 120.224 120.400 -0.046 0.000 2.026 330 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 330 K C 2.215 178.802 176.600 -0.023 0.000 1.048 330 K CA 1.764 57.995 56.287 -0.094 0.000 0.929 330 K CB -0.155 32.184 32.500 -0.268 0.000 0.713 330 K HN 0.141 nan 8.250 nan 0.000 0.439 331 R N 1.095 121.601 120.500 0.010 0.000 2.083 331 R HA -0.199 4.141 4.340 -0.000 0.000 0.237 331 R C 2.458 178.817 176.300 0.098 0.000 1.137 331 R CA 2.115 58.262 56.100 0.079 0.000 0.951 331 R CB -0.261 30.093 30.300 0.089 0.000 0.851 331 R HN 0.488 nan 8.270 nan 0.000 0.434 332 E N 0.446 120.665 120.200 0.031 0.000 2.152 332 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 332 E C 1.916 178.460 176.600 -0.094 0.000 0.983 332 E CA 0.887 57.279 56.400 -0.013 0.000 0.818 332 E CB -0.236 29.451 29.700 -0.021 0.000 0.758 332 E HN 0.335 nan 8.360 nan 0.000 0.467 333 I N 0.382 120.871 120.570 -0.134 0.000 2.252 333 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 333 I C 2.297 178.097 176.117 -0.527 0.000 1.102 333 I CA 1.022 62.110 61.300 -0.353 0.000 1.385 333 I CB -0.251 37.574 38.000 -0.291 0.000 1.064 333 I HN 0.102 nan 8.210 nan 0.000 0.414 334 F N 1.748 121.546 119.950 -0.253 0.000 2.126 334 F HA -0.259 4.268 4.527 -0.000 0.000 0.299 334 F C 2.699 178.500 175.800 0.002 0.000 1.096 334 F CA 1.843 59.847 58.000 0.007 0.000 1.255 334 F CB -0.357 38.680 39.000 0.062 0.000 0.997 334 F HN -0.037 nan 8.300 nan 0.000 0.479 335 S N 0.697 116.391 115.700 -0.011 0.000 2.359 335 S HA -0.233 4.237 4.470 -0.000 0.000 0.224 335 S C 1.753 176.267 174.600 -0.143 0.000 1.035 335 S CA 1.531 59.688 58.200 -0.072 0.000 1.018 335 S CB -0.599 62.600 63.200 -0.000 0.000 0.876 335 S HN 0.471 nan 8.310 nan 0.000 0.448 336 N N 0.674 119.262 118.700 -0.188 0.000 2.188 336 N HA 0.094 4.834 4.740 -0.000 0.000 0.184 336 N C 0.715 176.154 175.510 -0.119 0.000 1.018 336 N CA 0.367 53.314 53.050 -0.171 0.000 0.858 336 N CB -0.538 37.821 38.487 -0.212 0.000 0.989 336 N HN 0.368 nan 8.380 nan 0.000 0.426 337 F N 0.000 119.868 119.950 -0.136 0.000 0.000 337 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 337 F CA 0.000 57.914 58.000 -0.143 0.000 0.000 337 F CB 0.000 38.882 39.000 -0.197 0.000 0.000 337 F HN 0.000 nan 8.300 nan 0.000 0.000