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 1htv_1_D DATA FIRST_RESID 401 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYT 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 401 F HA 0.000 nan 4.527 nan 0.000 0.279 401 F C 0.000 175.786 175.800 -0.023 0.000 0.967 401 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 401 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 402 V N 2.450 122.362 119.914 -0.004 0.000 2.811 402 V HA 0.421 4.541 4.120 0.001 0.000 0.302 402 V C -0.026 176.143 176.094 0.124 0.000 1.063 402 V CA -0.479 61.840 62.300 0.033 0.000 1.088 402 V CB 0.958 32.747 31.823 -0.056 0.000 0.982 402 V HN 0.676 nan 8.190 nan 0.000 0.485 403 N N 4.995 123.746 118.700 0.085 0.000 2.488 403 N HA 0.393 5.134 4.740 0.001 0.000 0.274 403 N C -0.272 175.248 175.510 0.016 0.000 1.111 403 N CA -0.135 52.953 53.050 0.064 0.000 0.974 403 N CB 1.318 39.816 38.487 0.019 0.000 1.089 403 N HN 1.003 nan 8.380 nan 0.000 0.465 404 Q N 0.281 120.082 119.800 0.000 0.000 2.804 404 Q HA 0.286 4.626 4.340 0.001 0.000 0.302 404 Q C -1.606 174.356 176.000 -0.062 0.000 0.885 404 Q CA -0.849 54.938 55.803 -0.026 0.000 0.759 404 Q CB 0.862 29.611 28.738 0.018 0.000 1.465 404 Q HN 0.482 nan 8.270 nan 0.000 0.432 405 H N 0.191 119.285 119.070 0.040 0.000 2.690 405 H HA 0.479 5.036 4.556 0.001 0.000 0.314 405 H C -0.846 174.518 175.328 0.060 0.000 1.069 405 H CA 0.174 56.251 56.048 0.048 0.000 1.436 405 H CB 0.747 30.532 29.762 0.038 0.000 1.462 405 H HN 0.282 nan 8.280 nan 0.000 0.511 406 L N 4.280 125.609 121.223 0.177 0.000 2.349 406 L HA 0.426 4.767 4.340 0.001 0.000 0.278 406 L C -0.804 176.174 176.870 0.181 0.000 0.996 406 L CA -0.488 54.452 54.840 0.166 0.000 0.825 406 L CB 1.075 43.230 42.059 0.159 0.000 1.243 406 L HN 0.676 nan 8.230 nan 0.000 0.412 407 C N 1.648 121.063 119.300 0.192 0.000 2.848 407 C HA 0.884 5.345 4.460 0.001 0.000 0.317 407 C C 1.132 176.218 174.990 0.159 0.000 1.260 407 C CA -0.007 59.114 59.018 0.171 0.000 1.656 407 C CB 1.156 28.978 27.740 0.137 0.000 2.174 407 C HN 1.082 nan 8.230 nan 0.000 0.479 408 G N 1.855 110.737 108.800 0.138 0.000 2.614 408 G HA2 -0.302 3.659 3.960 0.001 0.000 0.303 408 G HA3 -0.302 3.659 3.960 0.001 0.000 0.303 408 G C 1.194 176.099 174.900 0.009 0.000 1.270 408 G CA 0.679 45.824 45.100 0.075 0.000 0.988 408 G HN 0.906 nan 8.290 nan 0.000 0.551 409 S N -0.129 115.510 115.700 -0.102 0.000 2.400 409 S HA -0.129 4.342 4.470 0.001 0.000 0.232 409 S C 1.867 176.399 174.600 -0.114 0.000 1.025 409 S CA 1.829 59.934 58.200 -0.159 0.000 0.993 409 S CB -0.407 62.653 63.200 -0.234 0.000 0.808 409 S HN 0.592 nan 8.310 nan 0.000 0.478 410 H N 0.355 119.441 119.070 0.026 0.000 2.423 410 H HA 0.031 4.588 4.556 0.001 0.000 0.297 410 H C 2.122 177.480 175.328 0.050 0.000 1.075 410 H CA 1.026 57.096 56.048 0.036 0.000 1.342 410 H CB -0.584 29.203 29.762 0.042 0.000 1.395 410 H HN 0.267 nan 8.280 nan 0.000 0.530 411 L N 0.486 121.815 121.223 0.177 0.000 2.109 411 L HA -0.070 4.271 4.340 0.001 0.000 0.207 411 L C 2.308 179.216 176.870 0.063 0.000 1.086 411 L CA 1.009 55.940 54.840 0.152 0.000 0.760 411 L CB -0.679 41.511 42.059 0.219 0.000 0.910 411 L HN -0.061 nan 8.230 nan 0.000 0.437 412 V N -0.084 119.819 119.914 -0.019 0.000 2.343 412 V HA -0.205 3.916 4.120 0.001 0.000 0.247 412 V C 2.633 178.698 176.094 -0.047 0.000 1.051 412 V CA 1.710 63.934 62.300 -0.127 0.000 1.036 412 V CB -0.595 31.102 31.823 -0.209 0.000 0.654 412 V HN 0.455 nan 8.190 nan 0.000 0.451 413 E N 0.251 120.468 120.200 0.029 0.000 2.106 413 E HA -0.133 4.218 4.350 0.001 0.000 0.192 413 E C 2.359 179.021 176.600 0.102 0.000 0.984 413 E CA 1.368 57.830 56.400 0.103 0.000 0.806 413 E CB -0.426 29.349 29.700 0.124 0.000 0.750 413 E HN 0.571 nan 8.360 nan 0.000 0.458 414 A N 1.264 124.136 122.820 0.085 0.000 1.902 414 A HA -0.134 4.187 4.320 0.001 0.000 0.217 414 A C 2.371 179.936 177.584 -0.032 0.000 1.181 414 A CA 1.034 53.136 52.037 0.107 0.000 0.623 414 A CB -0.695 18.412 19.000 0.178 0.000 0.818 414 A HN 0.165 nan 8.150 nan 0.000 0.443 415 L N -2.339 118.769 121.223 -0.192 0.000 2.093 415 L HA -0.180 4.161 4.340 0.001 0.000 0.208 415 L C 2.556 179.136 176.870 -0.484 0.000 1.085 415 L CA 1.732 56.279 54.840 -0.490 0.000 0.755 415 L CB -0.537 40.939 42.059 -0.971 0.000 0.904 415 L HN 0.625 nan 8.230 nan 0.000 0.435 416 Y N 0.035 120.096 120.300 -0.399 0.000 2.200 416 Y HA -0.309 4.242 4.550 0.000 0.000 0.290 416 Y C 2.461 178.361 175.900 0.000 0.000 1.137 416 Y CA 1.321 59.397 58.100 -0.040 0.000 1.163 416 Y CB 0.130 38.645 38.460 0.092 0.000 0.988 416 Y HN 0.082 nan 8.280 nan 0.000 0.518 417 L N -0.428 120.729 121.223 -0.110 0.000 2.017 417 L HA -0.175 4.166 4.340 0.001 0.000 0.208 417 L C 2.136 178.929 176.870 -0.129 0.000 1.073 417 L CA 1.697 56.459 54.840 -0.131 0.000 0.745 417 L CB -0.914 41.162 42.059 0.030 0.000 0.894 417 L HN 0.156 nan 8.230 nan 0.000 0.432 418 V N -1.284 118.571 119.914 -0.100 0.000 2.323 418 V HA -0.291 3.829 4.120 0.001 0.000 0.244 418 V C 2.468 178.503 176.094 -0.098 0.000 1.041 418 V CA 1.884 64.118 62.300 -0.110 0.000 1.025 418 V CB -0.465 31.260 31.823 -0.163 0.000 0.656 418 V HN 0.645 nan 8.190 nan 0.000 0.451 419 C N -0.906 118.342 119.300 -0.087 0.000 2.519 419 C HA 0.470 4.930 4.460 0.001 0.000 0.281 419 C C 1.929 176.914 174.990 -0.009 0.000 1.331 419 C CA 0.148 59.166 59.018 0.000 0.000 1.725 419 C CB -0.965 26.848 27.740 0.122 0.000 2.079 419 C HN 0.829 nan 8.230 nan 0.000 0.496 420 G N 1.085 109.824 108.800 -0.101 0.000 2.574 420 G HA2 -0.269 3.692 3.960 0.001 0.000 0.286 420 G HA3 -0.269 3.692 3.960 0.001 0.000 0.286 420 G C 0.419 175.348 174.900 0.048 0.000 1.212 420 G CA 0.590 45.556 45.100 -0.222 0.000 0.979 420 G HN 0.369 nan 8.290 nan 0.000 0.557 421 E N 1.103 121.323 120.200 0.034 0.000 2.516 421 E HA 0.021 4.371 4.350 0.001 0.000 0.199 421 E C 2.548 179.174 176.600 0.043 0.000 1.069 421 E CA 0.480 56.924 56.400 0.073 0.000 0.876 421 E CB -0.151 29.579 29.700 0.050 0.000 0.843 421 E HN 0.581 nan 8.360 nan 0.000 0.530 422 R N 0.297 120.823 120.500 0.043 0.000 2.152 422 R HA 0.008 4.349 4.340 0.001 0.000 0.232 422 R C 1.051 177.356 176.300 0.008 0.000 1.117 422 R CA 0.825 56.945 56.100 0.033 0.000 0.981 422 R CB -0.133 30.196 30.300 0.049 0.000 0.870 422 R HN 0.177 nan 8.270 nan 0.000 0.451 423 G N 0.315 109.132 108.800 0.028 0.000 2.699 423 G HA2 -0.114 3.847 3.960 0.001 0.000 0.686 423 G HA3 -0.114 3.847 3.960 0.001 0.000 0.686 423 G C -0.589 174.255 174.900 -0.093 0.000 1.301 423 G CA -0.363 44.663 45.100 -0.122 0.000 0.816 423 G HN 0.295 nan 8.290 nan 0.000 0.595 424 F N -2.102 117.639 119.950 -0.348 0.000 2.773 424 F HA 0.835 5.364 4.527 0.003 0.000 0.314 424 F C -1.312 174.164 175.800 -0.540 0.000 1.160 424 F CA -2.532 55.233 58.000 -0.390 0.000 0.920 424 F CB 0.757 39.731 39.000 -0.042 0.000 1.323 424 F HN 0.626 nan 8.300 nan 0.000 0.457 425 F N 1.672 121.853 119.950 0.384 0.000 2.482 425 F HA 0.535 5.061 4.527 -0.001 0.000 0.331 425 F C -1.084 174.964 175.800 0.413 0.000 1.115 425 F CA -1.200 56.961 58.000 0.268 0.000 0.955 425 F CB 1.506 40.592 39.000 0.142 0.000 1.136 425 F HN 0.613 nan 8.300 nan 0.000 0.452 426 Y N 3.238 123.763 120.300 0.375 0.000 2.345 426 Y HA 0.618 5.168 4.550 0.000 0.000 0.331 426 Y C -0.242 175.769 175.900 0.185 0.000 0.959 426 Y CA -0.531 57.742 58.100 0.288 0.000 1.204 426 Y CB 1.105 39.748 38.460 0.306 0.000 1.135 426 Y HN 0.810 nan 8.280 nan 0.000 0.477 427 T N 0.000 114.379 114.554 -0.292 0.000 3.816 427 T HA 0.000 4.351 4.350 0.001 0.000 0.228 427 T CA 0.000 61.934 62.100 -0.276 0.000 1.349 427 T CB 0.000 68.825 68.868 -0.071 0.000 0.612 427 T HN 0.000 nan 8.240 nan 0.000 0.658