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 3k6g_1_D DATA FIRST_RESID 282 DATA SEQUENCE TIGXXTLKAA FKTLSGAQDS EAAFAKLDQK DLV 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 282 T HA 0.000 nan 4.350 nan 0.000 0.228 282 T C 0.000 174.712 174.700 0.020 0.000 1.109 282 T CA 0.000 62.110 62.100 0.016 0.000 1.349 282 T CB 0.000 68.876 68.868 0.014 0.000 0.612 283 I N 2.883 123.468 120.570 0.026 0.000 2.312 283 I HA 0.464 4.634 4.170 0.000 0.000 0.291 283 I C 1.481 177.620 176.117 0.036 0.000 1.031 283 I CA -0.378 60.941 61.300 0.032 0.000 1.293 283 I CB 0.982 39.007 38.000 0.042 0.000 1.403 283 I HN 0.788 nan 8.210 nan 0.000 0.484 288 L N 2.545 123.779 121.223 0.017 0.000 2.046 288 L HA 0.219 4.559 4.340 0.000 0.000 0.208 288 L C 2.255 179.115 176.870 -0.017 0.000 1.077 288 L CA 2.231 57.117 54.840 0.078 0.000 0.747 288 L CB -0.311 41.858 42.059 0.184 0.000 0.896 288 L HN 0.211 nan 8.230 nan 0.000 0.432 289 K N -0.744 119.450 120.400 -0.344 0.000 2.026 289 K HA -0.166 4.155 4.320 0.000 0.000 0.208 289 K C 2.003 178.406 176.600 -0.329 0.000 1.048 289 K CA 1.346 57.082 56.287 -0.918 0.000 0.929 289 K CB -0.261 31.592 32.500 -1.078 0.000 0.713 289 K HN 0.409 nan 8.250 nan 0.000 0.439 290 A N 1.049 123.760 122.820 -0.182 0.000 1.902 290 A HA -0.109 4.211 4.320 0.000 0.000 0.217 290 A C 2.331 179.893 177.584 -0.036 0.000 1.181 290 A CA 1.912 53.895 52.037 -0.089 0.000 0.623 290 A CB -0.825 18.137 19.000 -0.064 0.000 0.818 290 A HN 0.508 nan 8.150 nan 0.000 0.443 291 A N -1.146 121.673 122.820 -0.002 0.000 1.877 291 A HA -0.022 4.298 4.320 0.000 0.000 0.216 291 A C 2.063 179.686 177.584 0.065 0.000 1.186 291 A CA 1.588 53.645 52.037 0.033 0.000 0.620 291 A CB -0.739 18.296 19.000 0.058 0.000 0.822 291 A HN 0.711 nan 8.150 nan 0.000 0.443 292 F N 0.942 120.880 119.950 -0.019 0.000 2.102 292 F HA -0.168 4.359 4.527 0.000 0.000 0.298 292 F C 2.152 177.956 175.800 0.007 0.000 1.105 292 F CA 2.224 60.247 58.000 0.037 0.000 1.239 292 F CB -0.204 38.888 39.000 0.153 0.000 0.991 292 F HN 0.125 nan 8.300 nan 0.000 0.474 293 K N -0.437 119.956 120.400 -0.013 0.000 2.063 293 K HA -0.148 4.172 4.320 0.000 0.000 0.208 293 K C 1.980 178.490 176.600 -0.150 0.000 1.048 293 K CA 2.032 58.256 56.287 -0.105 0.000 0.928 293 K CB -0.688 31.798 32.500 -0.023 0.000 0.713 293 K HN 0.282 nan 8.250 nan 0.000 0.442 294 T N 2.070 116.564 114.554 -0.099 0.000 2.674 294 T HA -0.105 4.245 4.350 0.000 0.000 0.265 294 T C 1.906 176.541 174.700 -0.109 0.000 1.039 294 T CA 1.126 63.177 62.100 -0.083 0.000 1.150 294 T CB -0.200 68.639 68.868 -0.050 0.000 0.864 294 T HN 0.108 nan 8.240 nan 0.000 0.427 295 L N 0.847 121.992 121.223 -0.130 0.000 2.141 295 L HA -0.054 4.286 4.340 0.000 0.000 0.209 295 L C 2.892 179.642 176.870 -0.199 0.000 1.094 295 L CA 0.889 55.650 54.840 -0.132 0.000 0.763 295 L CB -0.585 41.417 42.059 -0.095 0.000 0.908 295 L HN 0.299 nan 8.230 nan 0.000 0.437 296 S N 0.090 115.576 115.700 -0.356 0.000 2.348 296 S HA -0.153 4.317 4.470 0.000 0.000 0.221 296 S C 1.645 176.123 174.600 -0.203 0.000 1.033 296 S CA 1.484 59.451 58.200 -0.389 0.000 1.010 296 S CB -0.480 62.318 63.200 -0.670 0.000 0.891 296 S HN 0.629 nan 8.310 nan 0.000 0.442 297 G N 0.370 109.072 108.800 -0.163 0.000 2.160 297 G HA2 -0.068 3.892 3.960 0.000 0.000 0.251 297 G HA3 -0.068 3.892 3.960 0.000 0.000 0.251 297 G C 0.030 174.887 174.900 -0.072 0.000 1.008 297 G CA 0.415 45.458 45.100 -0.096 0.000 0.724 297 G HN 1.263 nan 8.290 nan 0.000 0.514 298 A N -0.539 122.234 122.820 -0.078 0.000 2.342 298 A HA 0.781 5.101 4.320 0.000 0.000 0.323 298 A C 0.933 178.507 177.584 -0.016 0.000 1.125 298 A CA 0.535 52.550 52.037 -0.038 0.000 0.785 298 A CB 1.182 20.166 19.000 -0.026 0.000 1.221 298 A HN 1.104 nan 8.150 nan 0.000 0.463 299 Q N 1.070 120.868 119.800 -0.003 0.000 2.500 299 Q HA -0.136 4.204 4.340 0.000 0.000 0.213 299 Q C 0.430 176.446 176.000 0.027 0.000 0.974 299 Q CA 2.485 58.293 55.803 0.007 0.000 0.918 299 Q CB -0.134 28.608 28.738 0.006 0.000 0.980 299 Q HN 0.716 nan 8.270 nan 0.000 0.505 300 D N -0.599 119.823 120.400 0.036 0.000 2.349 300 D HA -0.015 4.625 4.640 0.000 0.000 0.215 300 D C 1.406 177.775 176.300 0.115 0.000 1.016 300 D CA 0.805 54.843 54.000 0.064 0.000 0.870 300 D CB 0.051 40.886 40.800 0.058 0.000 0.917 300 D HN 0.408 nan 8.370 nan 0.000 0.524 301 S N -0.057 115.712 115.700 0.116 0.000 2.392 301 S HA -0.312 4.158 4.470 0.000 0.000 0.232 301 S C 1.956 176.757 174.600 0.336 0.000 1.041 301 S CA 1.391 59.735 58.200 0.240 0.000 1.026 301 S CB -0.454 62.794 63.200 0.080 0.000 0.845 301 S HN 0.213 nan 8.310 nan 0.000 0.465 302 E N 2.413 122.727 120.200 0.189 0.000 2.038 302 E HA -0.050 4.300 4.350 0.000 0.000 0.195 302 E C 2.153 178.864 176.600 0.184 0.000 1.000 302 E CA 1.646 58.144 56.400 0.163 0.000 0.803 302 E CB -0.967 28.786 29.700 0.088 0.000 0.750 302 E HN 0.613 nan 8.360 nan 0.000 0.448 303 A N 0.557 123.461 122.820 0.140 0.000 1.930 303 A HA 0.027 4.347 4.320 0.000 0.000 0.217 303 A C 2.412 180.065 177.584 0.114 0.000 1.175 303 A CA 1.912 54.013 52.037 0.107 0.000 0.627 303 A CB -0.929 18.116 19.000 0.076 0.000 0.815 303 A HN 0.383 nan 8.150 nan 0.000 0.443 304 A N -1.197 121.727 122.820 0.172 0.000 1.933 304 A HA -0.059 4.261 4.320 0.000 0.000 0.218 304 A C 2.033 179.645 177.584 0.047 0.000 1.175 304 A CA 1.583 53.722 52.037 0.170 0.000 0.628 304 A CB -0.689 18.512 19.000 0.335 0.000 0.814 304 A HN 0.645 nan 8.150 nan 0.000 0.444 305 F N 0.880 120.776 119.950 -0.090 0.000 2.146 305 F HA -0.016 4.511 4.527 0.000 0.000 0.298 305 F C 2.506 178.185 175.800 -0.202 0.000 1.096 305 F CA 1.095 58.872 58.000 -0.372 0.000 1.275 305 F CB -0.347 38.512 39.000 -0.236 0.000 1.008 305 F HN 0.244 nan 8.300 nan 0.000 0.480 306 A N 0.043 122.888 122.820 0.041 0.000 1.933 306 A HA -0.248 4.072 4.320 0.000 0.000 0.218 306 A C 2.292 179.802 177.584 -0.123 0.000 1.175 306 A CA 1.894 53.917 52.037 -0.024 0.000 0.628 306 A CB -0.820 18.211 19.000 0.053 0.000 0.814 306 A HN 0.467 nan 8.150 nan 0.000 0.444 307 K N -0.318 120.019 120.400 -0.105 0.000 2.097 307 K HA 0.009 4.329 4.320 0.000 0.000 0.205 307 K C 1.774 178.271 176.600 -0.172 0.000 1.050 307 K CA 0.999 57.224 56.287 -0.103 0.000 0.938 307 K CB -0.252 32.217 32.500 -0.052 0.000 0.718 307 K HN 0.504 nan 8.250 nan 0.000 0.442 308 L N 0.565 121.617 121.223 -0.285 0.000 2.141 308 L HA -0.156 4.184 4.340 0.000 0.000 0.209 308 L C 2.101 178.758 176.870 -0.355 0.000 1.094 308 L CA 1.271 55.907 54.840 -0.340 0.000 0.763 308 L CB -0.401 41.352 42.059 -0.510 0.000 0.908 308 L HN 0.265 nan 8.230 nan 0.000 0.437 309 D N -0.471 119.667 120.400 -0.436 0.000 2.194 309 D HA -0.211 4.429 4.640 0.000 0.000 0.204 309 D C 2.217 178.405 176.300 -0.187 0.000 0.964 309 D CA 0.888 54.685 54.000 -0.338 0.000 0.846 309 D CB 0.208 40.793 40.800 -0.358 0.000 0.962 309 D HN 0.225 nan 8.370 nan 0.000 0.490 310 Q N -0.466 119.240 119.800 -0.155 0.000 2.083 310 Q HA -0.056 4.284 4.340 0.000 0.000 0.198 310 Q C 0.011 175.961 176.000 -0.084 0.000 0.969 310 Q CA 0.642 56.387 55.803 -0.096 0.000 0.838 310 Q CB 0.211 28.905 28.738 -0.073 0.000 0.900 310 Q HN -0.019 nan 8.270 nan 0.000 0.436 311 K N 2.331 122.674 120.400 -0.094 0.000 2.174 311 K HA 0.163 4.483 4.320 0.000 0.000 0.275 311 K C -0.785 175.769 176.600 -0.075 0.000 1.015 311 K CA -0.297 55.946 56.287 -0.073 0.000 0.933 311 K CB 0.922 33.382 32.500 -0.067 0.000 1.025 311 K HN 0.133 nan 8.250 nan 0.000 0.463 312 D N 1.379 121.745 120.400 -0.056 0.000 2.372 312 D HA 0.026 4.666 4.640 0.000 0.000 0.243 312 D C -0.052 176.218 176.300 -0.049 0.000 1.121 312 D CA -0.373 53.596 54.000 -0.051 0.000 0.898 312 D CB 0.597 41.374 40.800 -0.037 0.000 1.202 312 D HN 0.137 nan 8.370 nan 0.000 0.428 313 L N 3.072 124.266 121.223 -0.048 0.000 2.319 313 L HA 0.286 4.626 4.340 0.000 0.000 0.280 313 L C -0.355 176.497 176.870 -0.029 0.000 1.099 313 L CA -0.129 54.686 54.840 -0.042 0.000 0.828 313 L CB 0.685 42.718 42.059 -0.043 0.000 1.150 313 L HN 0.233 nan 8.230 nan 0.000 0.442 314 V N 0.000 119.899 119.914 -0.024 0.000 2.409 314 V HA 0.000 4.120 4.120 0.000 0.000 0.244 314 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 314 V CB 0.000 31.814 31.823 -0.016 0.000 1.184 314 V HN 0.000 nan 8.190 nan 0.000 0.556