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 2npi_1_C DATA FIRST_RESID 477 DATA SEQUENCE IQSRNWYLSD SQWAAFKDDE IT 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 477 I HA 0.000 nan 4.170 nan 0.000 0.288 477 I C 0.000 176.103 176.117 -0.023 0.000 1.063 477 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 477 I CB 0.000 37.990 38.000 -0.016 0.000 1.214 478 Q N 2.695 122.477 119.800 -0.029 0.000 2.668 478 Q HA 0.828 5.168 4.340 -0.000 0.000 0.298 478 Q C -1.098 174.868 176.000 -0.056 0.000 1.071 478 Q CA -1.089 54.691 55.803 -0.038 0.000 0.789 478 Q CB 3.042 31.761 28.738 -0.032 0.000 1.497 478 Q HN 0.601 nan 8.270 nan 0.000 0.460 479 S N -0.214 115.442 115.700 -0.074 0.000 2.570 479 S HA 0.454 4.924 4.470 -0.000 0.000 0.270 479 S C -1.323 173.192 174.600 -0.142 0.000 1.149 479 S CA -0.807 57.326 58.200 -0.111 0.000 0.837 479 S CB 1.996 65.119 63.200 -0.128 0.000 1.124 479 S HN 0.505 nan 8.310 nan 0.000 0.465 480 R N 1.323 121.709 120.500 -0.191 0.000 2.694 480 R HA 0.336 4.676 4.340 -0.000 0.000 0.268 480 R C -0.607 175.491 176.300 -0.338 0.000 1.061 480 R CA 0.337 56.295 56.100 -0.237 0.000 1.133 480 R CB 0.003 30.143 30.300 -0.268 0.000 1.020 480 R HN 0.548 nan 8.270 nan 0.000 0.475 481 N N 1.179 119.694 118.700 -0.309 0.000 2.443 481 N HA 0.291 5.031 4.740 -0.000 0.000 0.293 481 N C -1.081 174.171 175.510 -0.430 0.000 1.159 481 N CA -0.444 52.412 53.050 -0.324 0.000 0.904 481 N CB 0.487 38.894 38.487 -0.134 0.000 1.214 481 N HN 0.436 nan 8.380 nan 0.000 0.513 482 W N 0.561 121.739 121.300 -0.204 0.000 2.150 482 W HA 0.224 4.884 4.660 -0.000 0.000 0.341 482 W C 0.265 176.644 176.519 -0.233 0.000 1.276 482 W CA -0.393 56.788 57.345 -0.272 0.000 1.238 482 W CB 0.204 29.583 29.460 -0.135 0.000 1.128 482 W HN 0.400 nan 8.180 nan 0.000 0.581 483 Y N 1.302 121.748 120.300 0.243 0.000 2.299 483 Y HA 0.239 4.789 4.550 -0.000 0.000 0.335 483 Y C 0.912 176.858 175.900 0.077 0.000 1.287 483 Y CA -1.103 57.053 58.100 0.093 0.000 1.424 483 Y CB 0.165 38.645 38.460 0.032 0.000 1.326 483 Y HN -0.038 nan 8.280 nan 0.000 0.567 484 L N 1.484 122.840 121.223 0.222 0.000 2.439 484 L HA 0.228 4.568 4.340 -0.000 0.000 0.261 484 L C 0.644 177.596 176.870 0.136 0.000 1.153 484 L CA -0.686 54.247 54.840 0.155 0.000 0.808 484 L CB 0.844 42.998 42.059 0.158 0.000 1.126 484 L HN 0.761 nan 8.230 nan 0.000 0.460 485 S N -0.307 115.459 115.700 0.111 0.000 2.617 485 S HA 0.027 4.497 4.470 -0.000 0.000 0.259 485 S C 0.660 175.328 174.600 0.113 0.000 1.301 485 S CA -0.541 57.707 58.200 0.080 0.000 0.984 485 S CB 0.915 64.150 63.200 0.059 0.000 0.954 485 S HN 0.611 nan 8.310 nan 0.000 0.572 486 D N 1.262 121.708 120.400 0.077 0.000 2.087 486 D HA -0.124 4.516 4.640 -0.000 0.000 0.192 486 D C 2.429 178.833 176.300 0.174 0.000 0.993 486 D CA 2.224 56.284 54.000 0.099 0.000 0.828 486 D CB -0.885 39.946 40.800 0.051 0.000 0.968 486 D HN 0.736 nan 8.370 nan 0.000 0.448 487 S N 0.090 115.866 115.700 0.126 0.000 2.368 487 S HA -0.209 4.261 4.470 -0.000 0.000 0.225 487 S C 1.995 176.682 174.600 0.146 0.000 1.030 487 S CA 1.209 59.482 58.200 0.121 0.000 0.999 487 S CB -0.461 62.787 63.200 0.080 0.000 0.844 487 S HN 0.243 nan 8.310 nan 0.000 0.459 488 Q N -0.491 119.401 119.800 0.154 0.000 2.170 488 Q HA -0.103 4.237 4.340 -0.000 0.000 0.203 488 Q C 1.794 177.933 176.000 0.231 0.000 0.976 488 Q CA 1.484 57.386 55.803 0.165 0.000 0.858 488 Q CB -0.256 28.567 28.738 0.141 0.000 0.907 488 Q HN 0.829 nan 8.270 nan 0.000 0.433 489 W N 0.019 121.357 121.300 0.064 0.000 2.418 489 W HA 0.002 4.663 4.660 0.000 0.000 0.292 489 W C 1.957 178.550 176.519 0.123 0.000 1.213 489 W CA 1.505 58.892 57.345 0.070 0.000 1.283 489 W CB -0.246 29.222 29.460 0.013 0.000 1.119 489 W HN 0.160 nan 8.180 nan 0.000 0.542 490 A N 0.505 123.449 122.820 0.206 0.000 1.969 490 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 490 A C 2.039 179.589 177.584 -0.057 0.000 1.169 490 A CA 2.068 54.121 52.037 0.028 0.000 0.635 490 A CB -1.301 17.782 19.000 0.137 0.000 0.810 490 A HN 0.348 nan 8.150 nan 0.000 0.445 491 A N -1.505 121.326 122.820 0.019 0.000 2.067 491 A HA 0.277 4.597 4.320 -0.000 0.000 0.217 491 A C 0.784 178.361 177.584 -0.012 0.000 1.156 491 A CA -0.138 51.902 52.037 0.006 0.000 0.683 491 A CB -0.451 18.575 19.000 0.042 0.000 0.808 491 A HN 0.456 nan 8.150 nan 0.000 0.455 492 F N 1.850 121.704 119.950 -0.161 0.000 2.572 492 F HA 0.271 4.798 4.527 0.000 0.000 0.370 492 F C 0.169 175.846 175.800 -0.205 0.000 1.103 492 F CA 0.105 58.005 58.000 -0.166 0.000 1.286 492 F CB 0.670 39.562 39.000 -0.179 0.000 1.105 492 F HN -0.059 nan 8.300 nan 0.000 0.583 493 K N 5.063 124.967 120.400 -0.826 0.000 2.244 493 K HA 0.191 4.511 4.320 -0.000 0.000 0.260 493 K C -0.215 175.926 176.600 -0.765 0.000 0.951 493 K CA -0.532 55.406 56.287 -0.582 0.000 0.826 493 K CB 1.524 33.791 32.500 -0.387 0.000 1.108 493 K HN 0.565 nan 8.250 nan 0.000 0.433 494 D N 0.744 120.958 120.400 -0.310 0.000 2.371 494 D HA -0.081 4.559 4.640 -0.000 0.000 0.221 494 D C 0.557 176.789 176.300 -0.114 0.000 0.986 494 D CA 0.813 54.752 54.000 -0.101 0.000 0.899 494 D CB 0.361 41.188 40.800 0.044 0.000 0.902 494 D HN 0.410 nan 8.370 nan 0.000 0.530 495 D N 0.454 120.747 120.400 -0.178 0.000 2.264 495 D HA -0.103 4.537 4.640 -0.000 0.000 0.208 495 D C 1.595 177.821 176.300 -0.124 0.000 0.966 495 D CA 0.606 54.532 54.000 -0.123 0.000 0.864 495 D CB 0.091 40.819 40.800 -0.119 0.000 0.933 495 D HN 0.408 nan 8.370 nan 0.000 0.499 496 E N 0.322 120.391 120.200 -0.218 0.000 2.072 496 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 496 E C 2.274 178.871 176.600 -0.005 0.000 0.985 496 E CA 0.472 56.783 56.400 -0.148 0.000 0.801 496 E CB 0.077 29.608 29.700 -0.282 0.000 0.750 496 E HN 0.305 nan 8.360 nan 0.000 0.452 497 I N 0.957 121.561 120.570 0.057 0.000 2.226 497 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 497 I C 1.300 177.452 176.117 0.057 0.000 1.100 497 I CA 0.719 62.091 61.300 0.121 0.000 1.374 497 I CB -0.377 37.730 38.000 0.179 0.000 1.057 497 I HN 0.059 nan 8.210 nan 0.000 0.413 498 T N 0.000 114.569 114.554 0.025 0.000 3.816 498 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 498 T CA 0.000 62.107 62.100 0.012 0.000 1.349 498 T CB 0.000 68.870 68.868 0.003 0.000 0.612 498 T HN 0.000 nan 8.240 nan 0.000 0.658