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 1znm_1_A DATA FIRST_RESID 2 DATA SEQUENCE FQCTFXCCGK RFSLDFNLKT HVKIHTG 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 F HA 0.000 4.589 4.527 0.104 0.000 0.279 2 F C 0.000 175.821 175.800 0.034 0.000 0.967 2 F CA 0.000 58.104 58.000 0.174 0.000 1.383 2 F CB 0.000 39.183 39.000 0.306 0.000 1.145 3 Q N -0.918 118.966 119.800 0.140 0.000 2.736 3 Q HA 0.078 4.047 4.340 -0.714 -0.057 0.273 3 Q C -2.422 172.825 176.000 -1.255 0.000 0.948 3 Q CA -0.447 55.011 55.803 -0.575 0.000 0.854 3 Q CB 3.508 32.139 28.738 -0.178 0.000 1.569 3 Q HN -0.056 8.599 8.270 0.641 0.000 0.405 4 C N 2.667 121.089 119.300 -1.462 0.000 2.335 4 C HA 0.247 4.515 4.460 -0.320 0.000 0.363 4 C C -1.190 173.719 174.990 -0.135 0.000 1.198 4 C CA -1.208 57.373 59.018 -0.728 0.000 2.279 4 C CB 1.932 29.397 27.740 -0.459 0.000 2.334 4 C HN 0.569 8.114 8.230 -1.142 0.000 0.559 5 T N 3.873 118.499 114.554 0.119 0.000 4.381 5 T HA 0.262 4.624 4.350 0.021 0.000 0.309 5 T C -1.262 173.531 174.700 0.155 0.000 0.912 5 T CA 0.587 62.739 62.100 0.088 0.000 0.976 5 T CB -0.416 68.496 68.868 0.074 0.000 1.051 5 T HN 0.323 8.748 8.240 0.308 0.000 0.447 9 C N 3.652 122.981 119.300 0.048 0.000 2.473 9 C HA -0.054 4.501 4.460 0.158 0.000 0.279 9 C C 1.111 176.190 174.990 0.149 0.000 1.250 9 C CA 0.927 60.046 59.018 0.168 0.000 1.713 9 C CB 0.338 28.275 27.740 0.328 0.000 2.066 9 C HN 0.086 8.318 8.230 0.003 0.000 0.474 10 G N 1.675 110.556 108.800 0.135 0.000 2.441 10 G HA2 -0.446 3.537 3.960 0.038 0.000 0.298 10 G HA3 -0.446 3.513 3.960 -0.002 0.000 0.298 10 G C -0.514 174.379 174.900 -0.013 0.000 0.949 10 G CA 0.870 45.995 45.100 0.041 0.000 1.072 10 G HN -0.179 8.195 8.290 0.139 0.000 0.512 11 K N -1.308 119.121 120.400 0.047 0.000 2.332 11 K HA -0.178 4.148 4.320 0.011 0.000 0.246 11 K C -1.127 175.245 176.600 -0.380 0.000 1.066 11 K CA 0.476 56.734 56.287 -0.048 0.000 0.898 11 K CB 1.596 34.194 32.500 0.163 0.000 1.192 11 K HN -0.692 7.717 8.250 0.261 -0.002 0.509 12 R N -2.221 118.120 120.500 -0.266 0.000 2.514 12 R HA 0.139 4.164 4.340 -0.524 0.000 0.301 12 R C -1.612 174.663 176.300 -0.042 0.000 0.962 12 R CA -0.731 55.181 56.100 -0.314 0.000 0.882 12 R CB 1.264 31.497 30.300 -0.112 0.000 1.143 12 R HN 0.117 8.334 8.270 -0.087 0.000 0.452 13 F N 2.161 122.080 119.950 -0.052 0.000 2.458 13 F HA 0.259 4.763 4.527 -0.038 0.000 0.330 13 F C 0.076 175.871 175.800 -0.007 0.000 1.082 13 F CA -3.088 54.913 58.000 0.001 0.000 0.995 13 F CB 1.517 40.601 39.000 0.139 0.000 1.170 13 F HN 0.257 8.427 8.300 -0.320 -0.062 0.478 14 S N 0.579 116.390 115.700 0.186 0.000 2.517 14 S HA -0.115 4.345 4.470 -0.016 0.000 0.228 14 S C -1.329 173.205 174.600 -0.111 0.000 1.060 14 S CA 0.397 58.610 58.200 0.022 0.000 0.937 14 S CB 1.074 64.302 63.200 0.047 0.000 0.840 14 S HN 0.392 8.833 8.310 0.217 0.000 0.546 15 L N -2.327 118.890 121.223 -0.011 0.000 2.397 15 L HA 0.280 4.367 4.340 -0.421 0.000 0.251 15 L C -1.086 175.961 176.870 0.294 0.000 1.064 15 L CA -0.926 53.878 54.840 -0.060 0.000 0.859 15 L CB 3.800 45.872 42.059 0.021 0.000 1.468 15 L HN -0.973 7.317 8.230 0.100 0.000 0.411 16 D N 2.203 122.893 120.400 0.483 0.000 2.126 16 D HA -0.355 4.638 4.640 0.589 0.000 0.190 16 D C 2.064 178.530 176.300 0.277 0.000 1.001 16 D CA 3.605 57.896 54.000 0.485 0.000 0.841 16 D CB -0.189 40.821 40.800 0.350 0.000 0.949 16 D HN 0.105 8.678 8.370 0.339 0.000 0.446 17 F N -0.331 119.670 119.950 0.084 0.000 2.043 17 F HA -0.399 4.135 4.527 0.012 0.000 0.297 17 F C 0.892 176.699 175.800 0.012 0.000 1.118 17 F CA 3.748 61.765 58.000 0.029 0.000 1.202 17 F CB -0.292 38.722 39.000 0.022 0.000 0.965 17 F HN -0.144 8.392 8.300 0.394 0.000 0.482 18 N N -3.011 115.747 118.700 0.097 0.000 2.512 18 N HA -0.193 4.469 4.740 -0.130 0.000 0.183 18 N C 1.982 177.427 175.510 -0.109 0.000 1.073 18 N CA 2.336 55.371 53.050 -0.025 0.000 0.911 18 N CB -0.762 37.779 38.487 0.090 0.000 0.964 18 N HN 0.218 8.750 8.380 0.253 0.000 0.447 19 L N 1.044 122.247 121.223 -0.034 0.000 2.007 19 L HA -0.158 3.888 4.340 -0.489 0.000 0.205 19 L C 0.752 177.381 176.870 -0.401 0.000 1.073 19 L CA 3.135 57.846 54.840 -0.216 0.000 0.744 19 L CB -0.337 41.797 42.059 0.125 0.000 0.898 19 L HN 0.320 8.402 8.230 0.107 0.212 0.435 20 K N -3.532 116.718 120.400 -0.249 0.000 2.167 20 K HA -0.179 3.977 4.320 -0.274 0.000 0.203 20 K C 2.591 179.012 176.600 -0.298 0.000 1.052 20 K CA 3.148 59.279 56.287 -0.259 0.000 0.956 20 K CB -0.556 31.838 32.500 -0.178 0.000 0.735 20 K HN 0.174 8.333 8.250 -0.151 0.000 0.451 21 T N 0.047 114.401 114.554 -0.334 0.000 2.946 21 T HA -0.235 3.908 4.350 -0.345 0.000 0.271 21 T C 0.430 174.968 174.700 -0.271 0.000 1.104 21 T CA 3.477 65.369 62.100 -0.348 0.000 1.114 21 T CB -0.283 68.310 68.868 -0.459 0.000 0.867 21 T HN -0.186 7.849 8.240 -0.342 0.000 0.513 22 H N 0.775 119.603 119.070 -0.403 0.000 2.320 22 H HA 0.062 4.454 4.556 -0.272 0.000 0.318 22 H C 1.359 176.379 175.328 -0.513 0.000 1.098 22 H CA 2.101 57.913 56.048 -0.394 0.000 1.569 22 H CB 1.049 30.544 29.762 -0.447 0.000 1.506 22 H HN -0.812 7.127 8.280 -0.288 0.168 0.632 23 V N 1.736 121.430 119.914 -0.367 0.000 2.613 23 V HA -0.416 3.333 4.120 -0.617 0.000 0.259 23 V C 1.051 176.820 176.094 -0.541 0.000 1.099 23 V CA 2.516 64.555 62.300 -0.434 0.000 1.115 23 V CB -0.661 31.037 31.823 -0.208 0.000 0.686 23 V HN -0.377 7.564 8.190 -0.414 0.000 0.481 24 K N -0.211 119.933 120.400 -0.427 0.000 2.189 24 K HA -0.342 3.823 4.320 -0.257 0.000 0.207 24 K C 2.268 178.660 176.600 -0.348 0.000 1.046 24 K CA 2.823 58.915 56.287 -0.325 0.000 0.928 24 K CB -0.590 31.742 32.500 -0.280 0.000 0.720 24 K HN -0.544 7.409 8.250 -0.400 0.057 0.458 25 I N -2.788 117.492 120.570 -0.483 0.000 2.110 25 I HA -0.490 3.541 4.170 -0.231 0.000 0.236 25 I C 2.384 178.322 176.117 -0.297 0.000 1.068 25 I CA 4.066 65.153 61.300 -0.354 0.000 1.333 25 I CB -0.433 37.338 38.000 -0.382 0.000 1.054 25 I HN -0.107 7.699 8.210 -0.635 0.023 0.402 26 H N -1.834 116.953 119.070 -0.472 0.000 2.466 26 H HA -0.257 3.595 4.556 -1.173 0.000 0.297 26 H C 1.393 176.361 175.328 -0.599 0.000 1.113 26 H CA 2.618 58.075 56.048 -0.985 0.000 1.273 26 H CB -0.845 28.079 29.762 -1.397 0.000 1.371 26 H HN 0.243 7.755 8.280 -1.279 0.000 0.528 27 T N -7.327 107.058 114.554 -0.281 0.000 3.037 27 T HA 0.049 4.309 4.350 -0.150 0.000 0.252 27 T C 0.418 175.038 174.700 -0.133 0.000 1.073 27 T CA 0.570 62.563 62.100 -0.177 0.000 1.091 27 T CB 0.985 69.755 68.868 -0.163 0.000 0.935 27 T HN -0.333 7.558 8.240 -0.326 0.153 0.488 28 G N 0.000 108.711 108.800 -0.148 0.000 5.446 28 G HA2 0.000 nan 3.960 nan 0.000 0.244 28 G HA3 0.000 3.913 3.960 -0.078 0.000 0.244 28 G CA 0.000 45.039 45.100 -0.102 0.000 0.502 28 G HN 0.000 7.922 8.290 -0.197 0.250 0.925