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 1pei_1_A DATA FIRST_RESID 267 DATA SEQUENCE VEEKSIDLIQ KWEEKSREFI GS 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 267 V HA 0.000 4.110 4.120 -0.016 0.000 0.244 267 V C 0.000 176.081 176.094 -0.022 0.000 1.182 267 V CA 0.000 62.289 62.300 -0.017 0.000 1.235 267 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 268 E N 5.162 125.347 120.200 -0.024 0.000 3.315 268 E HA 0.173 4.502 4.350 -0.036 0.000 0.153 268 E C -1.078 175.502 176.600 -0.033 0.000 0.934 268 E CA -0.158 56.224 56.400 -0.031 0.000 1.426 268 E CB 0.668 30.350 29.700 -0.029 0.000 1.048 268 E HN 0.162 8.509 8.360 -0.021 0.000 0.422 269 E N 0.214 120.397 120.200 -0.029 0.000 2.244 269 E HA -0.069 4.264 4.350 -0.028 0.000 0.196 269 E C 1.411 177.991 176.600 -0.034 0.000 0.939 269 E CA 1.003 57.386 56.400 -0.028 0.000 0.884 269 E CB 0.234 29.922 29.700 -0.020 0.000 0.850 269 E HN 0.347 8.691 8.360 -0.027 0.000 0.481 270 K N 0.240 120.619 120.400 -0.035 0.000 2.097 270 K HA -0.203 4.098 4.320 -0.032 0.000 0.206 270 K C 2.509 179.073 176.600 -0.061 0.000 1.049 270 K CA 2.497 58.760 56.287 -0.039 0.000 0.933 270 K CB -0.271 32.209 32.500 -0.033 0.000 0.717 270 K HN 0.083 8.314 8.250 -0.030 0.000 0.442 271 S N -1.103 114.554 115.700 -0.071 0.000 2.368 271 S HA -0.199 4.194 4.470 -0.128 0.000 0.224 271 S C 1.517 176.044 174.600 -0.122 0.000 1.029 271 S CA 2.707 60.843 58.200 -0.106 0.000 0.988 271 S CB -0.639 62.504 63.200 -0.096 0.000 0.838 271 S HN -0.130 8.134 8.310 -0.057 0.011 0.462 272 I N -1.743 118.777 120.570 -0.084 0.000 2.567 272 I HA -0.297 3.821 4.170 -0.087 0.000 0.257 272 I C 0.829 176.906 176.117 -0.067 0.000 1.184 272 I CA 2.478 63.735 61.300 -0.073 0.000 1.451 272 I CB -0.730 37.243 38.000 -0.044 0.000 1.089 272 I HN -0.304 7.777 8.210 -0.066 0.089 0.441 273 D N -1.896 118.466 120.400 -0.063 0.000 2.249 273 D HA -0.066 4.561 4.640 -0.021 0.000 0.205 273 D C 2.188 178.453 176.300 -0.058 0.000 0.962 273 D CA 3.124 57.099 54.000 -0.040 0.000 0.860 273 D CB 0.351 41.136 40.800 -0.024 0.000 0.955 273 D HN -0.827 7.318 8.370 -0.068 0.184 0.505 274 L N -0.856 120.285 121.223 -0.137 0.000 2.446 274 L HA -0.059 4.203 4.340 -0.130 0.000 0.219 274 L C -0.018 176.505 176.870 -0.578 0.000 1.116 274 L CA 2.152 56.839 54.840 -0.255 0.000 0.844 274 L CB 0.076 41.972 42.059 -0.272 0.000 0.970 274 L HN -0.817 7.187 8.230 -0.132 0.148 0.457 275 I N -2.532 117.797 120.570 -0.402 0.000 4.009 275 I HA -0.045 3.743 4.170 -0.637 0.000 0.331 275 I C 0.033 176.118 176.117 -0.053 0.000 1.462 275 I CA 0.183 61.258 61.300 -0.375 0.000 1.117 275 I CB 0.038 37.816 38.000 -0.370 0.000 1.091 275 I HN -0.612 7.407 8.210 -0.249 0.041 0.410 276 Q N 1.712 121.507 119.800 -0.007 0.000 2.462 276 Q HA -0.031 4.344 4.340 0.059 0.000 0.224 276 Q C 1.326 177.395 176.000 0.114 0.000 0.911 276 Q CA 1.640 57.474 55.803 0.052 0.000 0.925 276 Q CB 0.645 29.393 28.738 0.017 0.000 1.063 276 Q HN -0.467 7.601 8.270 -0.058 0.167 0.572 277 K N 0.473 120.952 120.400 0.132 0.000 2.281 277 K HA -0.271 4.131 4.320 0.137 0.000 0.203 277 K C 2.040 178.832 176.600 0.319 0.000 1.046 277 K CA 3.000 59.406 56.287 0.197 0.000 0.938 277 K CB -0.262 32.361 32.500 0.205 0.000 0.737 277 K HN -0.661 7.630 8.250 0.068 0.000 0.458 278 W N -4.481 116.827 121.300 0.013 0.000 2.863 278 W HA -0.039 4.635 4.660 0.024 0.000 0.258 278 W C 1.362 177.887 176.519 0.011 0.000 1.298 278 W CA 1.354 58.708 57.345 0.015 0.000 1.451 278 W CB -0.434 29.030 29.460 0.008 0.000 1.107 278 W HN -0.085 8.363 8.180 0.393 -0.032 0.641 279 E N -0.415 119.919 120.200 0.224 0.000 2.371 279 E HA -0.208 4.206 4.350 0.107 0.000 0.194 279 E C 1.066 177.716 176.600 0.083 0.000 1.012 279 E CA 2.623 59.096 56.400 0.122 0.000 0.860 279 E CB -0.390 29.367 29.700 0.096 0.000 0.811 279 E HN -0.594 7.735 8.360 0.244 0.178 0.502 280 E N -2.794 117.462 120.200 0.092 0.000 2.307 280 E HA -0.031 4.352 4.350 0.054 0.000 0.195 280 E C 1.615 178.249 176.600 0.058 0.000 0.975 280 E CA 1.133 57.573 56.400 0.067 0.000 0.878 280 E CB 0.662 30.402 29.700 0.067 0.000 0.845 280 E HN -0.530 7.743 8.360 0.131 0.165 0.488 281 K N 0.846 121.281 120.400 0.060 0.000 2.057 281 K HA -0.240 4.092 4.320 0.020 0.000 0.206 281 K C 1.946 178.566 176.600 0.034 0.000 1.050 281 K CA 3.053 59.349 56.287 0.015 0.000 0.935 281 K CB -0.194 32.255 32.500 -0.086 0.000 0.715 281 K HN -0.379 7.840 8.250 0.100 0.091 0.439 282 S N -1.548 114.164 115.700 0.021 0.000 2.365 282 S HA -0.362 4.091 4.470 -0.028 0.000 0.225 282 S C 1.296 175.937 174.600 0.069 0.000 1.039 282 S CA 3.285 61.487 58.200 0.004 0.000 1.033 282 S CB -0.176 63.009 63.200 -0.024 0.000 0.887 282 S HN -0.401 7.816 8.310 0.034 0.114 0.447 283 R N -0.919 119.617 120.500 0.059 0.000 2.115 283 R HA -0.245 4.134 4.340 0.064 0.000 0.230 283 R C 2.085 178.432 176.300 0.079 0.000 1.111 283 R CA 2.704 58.842 56.100 0.063 0.000 0.976 283 R CB -0.278 30.048 30.300 0.043 0.000 0.870 283 R HN -0.288 8.002 8.270 0.046 0.007 0.445 284 E N -0.944 119.301 120.200 0.075 0.000 2.204 284 E HA -0.299 4.070 4.350 0.032 0.000 0.195 284 E C 2.064 178.703 176.600 0.066 0.000 0.990 284 E CA 2.588 59.020 56.400 0.053 0.000 0.821 284 E CB -0.605 29.113 29.700 0.030 0.000 0.750 284 E HN -0.616 7.649 8.360 0.067 0.135 0.477 285 F N 0.987 120.910 119.950 -0.044 0.000 1.991 285 F HA -0.415 4.081 4.527 -0.052 0.000 0.298 285 F C 2.417 178.198 175.800 -0.031 0.000 1.225 285 F CA 3.965 61.938 58.000 -0.045 0.000 1.187 285 F CB 0.069 39.039 39.000 -0.050 0.000 0.954 285 F HN -0.553 7.745 8.300 0.242 0.147 0.510 286 I N -3.197 117.532 120.570 0.265 0.000 2.700 286 I HA -0.401 3.832 4.170 0.105 0.000 0.261 286 I C 1.545 177.695 176.117 0.055 0.000 1.219 286 I CA 2.031 63.413 61.300 0.137 0.000 1.463 286 I CB -1.352 36.733 38.000 0.142 0.000 1.092 286 I HN -0.314 8.146 8.210 0.415 0.000 0.452 287 G N -0.287 108.542 108.800 0.049 0.000 2.403 287 G HA2 -0.192 3.781 3.960 0.021 0.000 0.216 287 G HA3 -0.192 3.852 3.960 0.023 -0.070 0.216 287 G C -0.422 174.475 174.900 -0.005 0.000 1.154 287 G CA 0.785 45.898 45.100 0.021 0.000 0.784 287 G HN -0.208 8.076 8.290 0.082 0.055 0.538 288 S N 0.000 115.683 115.700 -0.028 0.000 2.498 288 S HA 0.000 4.446 4.470 -0.040 0.000 0.327 288 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 288 S CB 0.000 63.164 63.200 -0.059 0.000 0.593 288 S HN 0.000 8.183 8.310 -0.023 0.113 0.517