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_D DATA FIRST_RESID 475 DATA SEQUENCE KNIQSRNWYL SDSQWAAFKD DEITS 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 475 K HA 0.000 nan 4.320 nan 0.000 0.191 475 K C 0.000 176.595 176.600 -0.008 0.000 0.988 475 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 475 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 476 N N 2.377 121.072 118.700 -0.008 0.000 2.374 476 N HA 0.173 4.913 4.740 -0.000 0.000 0.241 476 N C -0.394 175.109 175.510 -0.013 0.000 1.262 476 N CA 0.545 53.589 53.050 -0.009 0.000 0.880 476 N CB 0.407 38.889 38.487 -0.008 0.000 1.105 476 N HN 0.346 nan 8.380 nan 0.000 0.438 477 I N 1.094 121.654 120.570 -0.016 0.000 2.619 477 I HA 0.185 4.355 4.170 -0.000 0.000 0.292 477 I C -0.464 175.637 176.117 -0.027 0.000 1.100 477 I CA -0.450 60.837 61.300 -0.022 0.000 1.043 477 I CB 2.197 40.183 38.000 -0.023 0.000 1.239 477 I HN 0.283 nan 8.210 nan 0.000 0.420 478 Q N 3.388 123.167 119.800 -0.034 0.000 2.387 478 Q HA 0.702 5.042 4.340 -0.000 0.000 0.273 478 Q C -1.458 174.505 176.000 -0.062 0.000 1.089 478 Q CA -0.870 54.908 55.803 -0.042 0.000 0.824 478 Q CB 2.841 31.558 28.738 -0.035 0.000 1.367 478 Q HN 0.613 nan 8.270 nan 0.000 0.443 479 S N 0.801 116.452 115.700 -0.082 0.000 2.540 479 S HA 0.407 4.877 4.470 -0.000 0.000 0.275 479 S C -1.012 173.494 174.600 -0.158 0.000 1.123 479 S CA -0.844 57.281 58.200 -0.124 0.000 0.907 479 S CB 1.940 65.055 63.200 -0.142 0.000 1.081 479 S HN 0.552 nan 8.310 nan 0.000 0.476 480 R N 2.018 122.399 120.500 -0.198 0.000 2.623 480 R HA 0.189 4.529 4.340 -0.000 0.000 0.271 480 R C -0.327 175.769 176.300 -0.340 0.000 1.043 480 R CA 0.360 56.320 56.100 -0.234 0.000 1.083 480 R CB -0.027 30.124 30.300 -0.248 0.000 0.974 480 R HN 0.516 nan 8.270 nan 0.000 0.436 481 N N 2.524 121.057 118.700 -0.280 0.000 2.515 481 N HA 0.147 4.886 4.740 -0.000 0.000 0.279 481 N C -0.745 174.529 175.510 -0.393 0.000 1.164 481 N CA -0.274 52.602 53.050 -0.290 0.000 0.982 481 N CB 0.340 38.758 38.487 -0.115 0.000 1.170 481 N HN 0.462 nan 8.380 nan 0.000 0.474 482 W N 0.658 121.841 121.300 -0.194 0.000 2.137 482 W HA 0.153 4.813 4.660 -0.000 0.000 0.344 482 W C 0.371 176.761 176.519 -0.216 0.000 1.286 482 W CA -0.448 56.749 57.345 -0.247 0.000 1.240 482 W CB 0.200 29.588 29.460 -0.120 0.000 1.141 482 W HN 0.392 nan 8.180 nan 0.000 0.579 483 Y N 1.547 121.991 120.300 0.240 0.000 2.314 483 Y HA 0.233 4.783 4.550 -0.000 0.000 0.334 483 Y C 0.859 176.789 175.900 0.049 0.000 1.266 483 Y CA -1.089 57.053 58.100 0.070 0.000 1.391 483 Y CB 0.257 38.718 38.460 0.002 0.000 1.306 483 Y HN -0.003 nan 8.280 nan 0.000 0.558 484 L N 1.766 123.100 121.223 0.185 0.000 2.453 484 L HA 0.176 4.516 4.340 -0.000 0.000 0.261 484 L C 0.607 177.537 176.870 0.100 0.000 1.179 484 L CA -0.501 54.416 54.840 0.128 0.000 0.813 484 L CB 0.739 42.883 42.059 0.143 0.000 1.110 484 L HN 0.759 nan 8.230 nan 0.000 0.466 485 S N -0.403 115.352 115.700 0.092 0.000 2.617 485 S HA 0.041 4.511 4.470 -0.000 0.000 0.259 485 S C 0.597 175.260 174.600 0.105 0.000 1.301 485 S CA -0.651 57.588 58.200 0.065 0.000 0.984 485 S CB 0.832 64.062 63.200 0.050 0.000 0.954 485 S HN 0.601 nan 8.310 nan 0.000 0.572 486 D N 1.268 121.713 120.400 0.075 0.000 2.106 486 D HA -0.126 4.514 4.640 -0.000 0.000 0.191 486 D C 2.381 178.793 176.300 0.185 0.000 0.997 486 D CA 2.252 56.319 54.000 0.113 0.000 0.834 486 D CB -0.721 40.119 40.800 0.066 0.000 0.956 486 D HN 0.711 nan 8.370 nan 0.000 0.448 487 S N -0.346 115.433 115.700 0.132 0.000 2.371 487 S HA -0.131 4.339 4.470 -0.000 0.000 0.224 487 S C 1.985 176.670 174.600 0.141 0.000 1.029 487 S CA 0.722 58.995 58.200 0.120 0.000 0.978 487 S CB -0.380 62.867 63.200 0.078 0.000 0.833 487 S HN 0.209 nan 8.310 nan 0.000 0.466 488 Q N -0.444 119.449 119.800 0.154 0.000 2.167 488 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 488 Q C 1.747 177.890 176.000 0.239 0.000 0.970 488 Q CA 1.314 57.218 55.803 0.169 0.000 0.855 488 Q CB -0.199 28.627 28.738 0.147 0.000 0.911 488 Q HN 0.806 nan 8.270 nan 0.000 0.438 489 W N 0.173 121.513 121.300 0.067 0.000 2.409 489 W HA -0.052 4.608 4.660 -0.000 0.000 0.299 489 W C 2.003 178.595 176.519 0.122 0.000 1.203 489 W CA 1.606 58.993 57.345 0.069 0.000 1.298 489 W CB -0.350 29.113 29.460 0.005 0.000 1.127 489 W HN 0.126 nan 8.180 nan 0.000 0.528 490 A N 0.674 123.562 122.820 0.114 0.000 1.940 490 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 490 A C 2.066 179.587 177.584 -0.105 0.000 1.176 490 A CA 2.401 54.386 52.037 -0.087 0.000 0.631 490 A CB -1.408 17.629 19.000 0.061 0.000 0.814 490 A HN 0.395 nan 8.150 nan 0.000 0.446 491 A N -1.646 121.176 122.820 0.002 0.000 2.067 491 A HA 0.283 4.603 4.320 -0.000 0.000 0.217 491 A C 0.811 178.396 177.584 0.002 0.000 1.156 491 A CA -0.122 51.917 52.037 0.004 0.000 0.683 491 A CB -0.452 18.573 19.000 0.042 0.000 0.808 491 A HN 0.469 nan 8.150 nan 0.000 0.455 492 F N 1.851 121.721 119.950 -0.133 0.000 2.563 492 F HA 0.271 4.797 4.527 -0.000 0.000 0.363 492 F C 0.302 176.008 175.800 -0.156 0.000 1.123 492 F CA 0.174 58.103 58.000 -0.119 0.000 1.307 492 F CB 0.658 39.595 39.000 -0.104 0.000 1.115 492 F HN -0.028 nan 8.300 nan 0.000 0.592 493 K N 4.464 124.386 120.400 -0.797 0.000 2.259 493 K HA 0.232 4.552 4.320 -0.000 0.000 0.249 493 K C -0.465 175.678 176.600 -0.761 0.000 0.942 493 K CA -0.663 55.288 56.287 -0.561 0.000 0.816 493 K CB 1.537 33.817 32.500 -0.366 0.000 1.155 493 K HN 0.479 nan 8.250 nan 0.000 0.428 494 D N 0.639 120.860 120.400 -0.298 0.000 2.339 494 D HA -0.013 4.627 4.640 -0.000 0.000 0.217 494 D C 0.319 176.554 176.300 -0.107 0.000 1.050 494 D CA 0.502 54.433 54.000 -0.114 0.000 0.856 494 D CB 0.262 41.092 40.800 0.050 0.000 0.922 494 D HN 0.415 nan 8.370 nan 0.000 0.518 495 D N 0.405 120.707 120.400 -0.162 0.000 2.312 495 D HA -0.065 4.575 4.640 -0.000 0.000 0.211 495 D C 1.767 177.995 176.300 -0.119 0.000 0.964 495 D CA 0.466 54.398 54.000 -0.113 0.000 0.877 495 D CB 0.174 40.910 40.800 -0.106 0.000 0.924 495 D HN 0.256 nan 8.370 nan 0.000 0.515 496 E N 0.038 120.111 120.200 -0.211 0.000 2.110 496 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 496 E C 2.104 178.693 176.600 -0.017 0.000 0.988 496 E CA 0.717 57.024 56.400 -0.156 0.000 0.804 496 E CB 0.068 29.569 29.700 -0.332 0.000 0.745 496 E HN 0.418 nan 8.360 nan 0.000 0.458 497 I N 0.662 121.246 120.570 0.025 0.000 2.339 497 I HA -0.093 4.077 4.170 -0.000 0.000 0.245 497 I C 0.923 177.065 176.117 0.041 0.000 1.096 497 I CA 0.570 61.922 61.300 0.086 0.000 1.408 497 I CB -0.043 38.046 38.000 0.148 0.000 1.092 497 I HN -0.146 nan 8.210 nan 0.000 0.423 498 T N 2.767 117.331 114.554 0.016 0.000 2.738 498 T HA 0.172 4.522 4.350 -0.000 0.000 0.293 498 T C 0.469 175.168 174.700 -0.001 0.000 0.913 498 T CA -0.171 61.934 62.100 0.008 0.000 1.103 498 T CB 0.498 69.366 68.868 0.000 0.000 0.880 498 T HN 0.114 nan 8.240 nan 0.000 0.526 499 S N 0.000 115.703 115.700 0.005 0.000 0.000 499 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 499 S CA 0.000 58.201 58.200 0.002 0.000 0.000 499 S CB 0.000 63.204 63.200 0.006 0.000 0.000 499 S HN 0.000 nan 8.310 nan 0.000 0.000