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_F DATA FIRST_RESID 601 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 601 F HA 0.000 nan 4.527 nan 0.000 0.279 601 F C 0.000 175.805 175.800 0.009 0.000 0.967 601 F CA 0.000 58.013 58.000 0.021 0.000 1.383 601 F CB 0.000 39.025 39.000 0.041 0.000 1.145 602 V N 1.548 121.315 119.914 -0.246 0.000 2.527 602 V HA -0.235 3.886 4.120 0.001 0.000 0.255 602 V C 0.600 176.543 176.094 -0.252 0.000 1.081 602 V CA 2.484 64.605 62.300 -0.298 0.000 1.092 602 V CB -0.620 31.118 31.823 -0.143 0.000 0.673 602 V HN 0.637 nan 8.190 nan 0.000 0.470 603 N N 0.967 119.602 118.700 -0.108 0.000 2.434 603 N HA 0.460 5.200 4.740 0.001 0.000 0.272 603 N C -0.543 175.015 175.510 0.080 0.000 1.040 603 N CA -0.282 52.756 53.050 -0.019 0.000 0.956 603 N CB 1.285 39.795 38.487 0.039 0.000 1.108 603 N HN 0.430 nan 8.380 nan 0.000 0.481 604 Q N 1.314 121.148 119.800 0.056 0.000 2.249 604 Q HA 0.235 4.575 4.340 0.001 0.000 0.226 604 Q C -0.678 175.478 176.000 0.259 0.000 0.983 604 Q CA -0.409 55.494 55.803 0.168 0.000 0.930 604 Q CB 0.467 29.221 28.738 0.027 0.000 1.193 604 Q HN 0.496 nan 8.270 nan 0.000 0.508 605 H N 0.915 120.073 119.070 0.147 0.000 3.038 605 H HA 0.093 4.650 4.556 0.001 0.000 0.338 605 H C -0.639 174.736 175.328 0.078 0.000 1.041 605 H CA 0.397 56.503 56.048 0.097 0.000 1.394 605 H CB -0.065 29.745 29.762 0.081 0.000 1.357 605 H HN 0.437 nan 8.280 nan 0.000 0.600 606 L N 3.782 125.122 121.223 0.195 0.000 2.277 606 L HA 0.286 4.627 4.340 0.001 0.000 0.284 606 L C -0.497 176.474 176.870 0.168 0.000 1.028 606 L CA -0.266 54.668 54.840 0.157 0.000 0.835 606 L CB 0.530 42.659 42.059 0.117 0.000 1.215 606 L HN 0.562 nan 8.230 nan 0.000 0.425 607 C N 1.795 121.214 119.300 0.199 0.000 2.779 607 C HA 0.872 5.333 4.460 0.001 0.000 0.314 607 C C 1.167 176.255 174.990 0.164 0.000 1.231 607 C CA -0.092 59.034 59.018 0.180 0.000 1.652 607 C CB 1.116 28.956 27.740 0.167 0.000 2.198 607 C HN 1.058 nan 8.230 nan 0.000 0.483 608 G N 2.274 111.158 108.800 0.141 0.000 2.614 608 G HA2 -0.333 3.627 3.960 0.001 0.000 0.303 608 G HA3 -0.333 3.627 3.960 0.001 0.000 0.303 608 G C 1.300 176.176 174.900 -0.041 0.000 1.270 608 G CA 1.351 46.488 45.100 0.063 0.000 0.988 608 G HN 1.709 nan 8.290 nan 0.000 0.551 609 S N -0.803 114.802 115.700 -0.158 0.000 2.400 609 S HA -0.201 4.270 4.470 0.001 0.000 0.232 609 S C 1.829 176.296 174.600 -0.220 0.000 1.025 609 S CA 2.219 60.277 58.200 -0.237 0.000 0.993 609 S CB -0.540 62.481 63.200 -0.299 0.000 0.808 609 S HN 0.743 nan 8.310 nan 0.000 0.478 610 H N 0.566 119.635 119.070 -0.003 0.000 2.457 610 H HA 0.134 4.691 4.556 0.001 0.000 0.294 610 H C 2.073 177.403 175.328 0.002 0.000 1.064 610 H CA 1.319 57.370 56.048 0.005 0.000 1.330 610 H CB -0.374 29.403 29.762 0.025 0.000 1.395 610 H HN 0.400 nan 8.280 nan 0.000 0.541 611 L N 0.398 121.689 121.223 0.113 0.000 2.131 611 L HA -0.031 4.309 4.340 0.001 0.000 0.206 611 L C 2.242 179.105 176.870 -0.011 0.000 1.087 611 L CA 0.898 55.795 54.840 0.095 0.000 0.767 611 L CB -0.504 41.669 42.059 0.190 0.000 0.917 611 L HN -0.086 nan 8.230 nan 0.000 0.441 612 V N -0.248 119.598 119.914 -0.114 0.000 2.427 612 V HA -0.232 3.888 4.120 0.001 0.000 0.248 612 V C 2.452 178.433 176.094 -0.188 0.000 1.051 612 V CA 1.801 63.953 62.300 -0.247 0.000 1.048 612 V CB -0.509 31.122 31.823 -0.320 0.000 0.666 612 V HN 0.480 nan 8.190 nan 0.000 0.456 613 E N 0.283 120.436 120.200 -0.079 0.000 2.072 613 E HA -0.157 4.193 4.350 0.001 0.000 0.191 613 E C 2.331 178.928 176.600 -0.006 0.000 0.985 613 E CA 1.264 57.666 56.400 0.003 0.000 0.801 613 E CB -0.326 29.399 29.700 0.042 0.000 0.750 613 E HN 0.592 nan 8.360 nan 0.000 0.452 614 A N 0.899 123.701 122.820 -0.029 0.000 1.930 614 A HA -0.153 4.167 4.320 0.001 0.000 0.217 614 A C 2.077 179.589 177.584 -0.119 0.000 1.175 614 A CA 0.899 52.910 52.037 -0.042 0.000 0.627 614 A CB -0.361 18.634 19.000 -0.008 0.000 0.815 614 A HN 0.134 nan 8.150 nan 0.000 0.443 615 L N -1.720 119.358 121.223 -0.242 0.000 2.056 615 L HA -0.097 4.243 4.340 0.001 0.000 0.207 615 L C 2.277 178.854 176.870 -0.489 0.000 1.078 615 L CA 1.935 56.498 54.840 -0.461 0.000 0.749 615 L CB -1.199 40.344 42.059 -0.859 0.000 0.901 615 L HN 0.617 nan 8.230 nan 0.000 0.433 616 Y N -1.034 118.930 120.300 -0.560 0.000 2.200 616 Y HA -0.258 4.293 4.550 0.001 0.000 0.290 616 Y C 2.564 178.417 175.900 -0.078 0.000 1.137 616 Y CA 1.375 59.359 58.100 -0.193 0.000 1.163 616 Y CB 0.089 38.531 38.460 -0.030 0.000 0.988 616 Y HN 0.154 nan 8.280 nan 0.000 0.518 617 L N -0.708 120.428 121.223 -0.145 0.000 2.042 617 L HA -0.226 4.115 4.340 0.001 0.000 0.210 617 L C 2.075 178.846 176.870 -0.164 0.000 1.076 617 L CA 1.411 56.141 54.840 -0.184 0.000 0.749 617 L CB -0.374 41.637 42.059 -0.081 0.000 0.893 617 L HN 0.176 nan 8.230 nan 0.000 0.432 618 V N -1.416 118.426 119.914 -0.120 0.000 2.488 618 V HA -0.250 3.871 4.120 0.001 0.000 0.246 618 V C 2.303 178.359 176.094 -0.064 0.000 1.046 618 V CA 1.641 63.893 62.300 -0.080 0.000 1.053 618 V CB -0.062 31.727 31.823 -0.057 0.000 0.679 618 V HN 0.596 nan 8.190 nan 0.000 0.458 619 C N -0.743 118.525 119.300 -0.053 0.000 2.527 619 C HA 0.563 5.023 4.460 0.001 0.000 0.280 619 C C 1.576 176.573 174.990 0.011 0.000 1.353 619 C CA 0.065 59.098 59.018 0.025 0.000 1.749 619 C CB -0.902 26.926 27.740 0.146 0.000 2.088 619 C HN 0.801 nan 8.230 nan 0.000 0.508 620 G N 0.866 109.616 108.800 -0.083 0.000 2.693 620 G HA2 -0.191 3.770 3.960 0.001 0.000 0.226 620 G HA3 -0.191 3.770 3.960 0.001 0.000 0.226 620 G C 0.353 175.305 174.900 0.086 0.000 1.354 620 G CA 0.183 45.185 45.100 -0.162 0.000 0.873 620 G HN 0.267 nan 8.290 nan 0.000 0.562 621 E N 0.524 120.777 120.200 0.089 0.000 2.265 621 E HA -0.171 4.179 4.350 0.001 0.000 0.196 621 E C 2.619 179.266 176.600 0.077 0.000 0.996 621 E CA 1.424 57.916 56.400 0.153 0.000 0.832 621 E CB -0.227 29.534 29.700 0.101 0.000 0.756 621 E HN 0.691 nan 8.360 nan 0.000 0.491 622 R N 0.542 121.071 120.500 0.048 0.000 2.139 622 R HA -0.085 4.255 4.340 0.001 0.000 0.243 622 R C 1.028 177.315 176.300 -0.021 0.000 1.145 622 R CA 1.346 57.456 56.100 0.015 0.000 0.976 622 R CB -0.354 29.957 30.300 0.018 0.000 0.866 622 R HN 0.056 nan 8.270 nan 0.000 0.449 623 G N -0.379 108.430 108.800 0.014 0.000 2.479 623 G HA2 0.146 4.106 3.960 0.001 0.000 0.686 623 G HA3 0.146 4.106 3.960 0.001 0.000 0.686 623 G C -0.677 174.164 174.900 -0.099 0.000 1.295 623 G CA -0.502 44.520 45.100 -0.130 0.000 0.922 623 G HN 0.563 nan 8.290 nan 0.000 0.582 624 F N -2.716 117.020 119.950 -0.357 0.000 2.741 624 F HA 0.826 5.353 4.527 0.001 0.000 0.313 624 F C -1.324 174.145 175.800 -0.552 0.000 1.153 624 F CA -2.293 55.455 58.000 -0.420 0.000 0.931 624 F CB 0.952 39.900 39.000 -0.086 0.000 1.335 624 F HN 0.532 nan 8.300 nan 0.000 0.460 625 F N 1.700 121.850 119.950 0.333 0.000 2.427 625 F HA 0.370 4.897 4.527 0.001 0.000 0.348 625 F C -0.912 175.099 175.800 0.352 0.000 1.125 625 F CA -0.863 57.265 58.000 0.213 0.000 0.989 625 F CB 1.262 40.331 39.000 0.116 0.000 1.165 625 F HN 0.536 nan 8.300 nan 0.000 0.442 626 Y N 3.790 124.301 120.300 0.353 0.000 2.650 626 Y HA 0.469 5.020 4.550 0.001 0.000 0.343 626 Y C 0.066 176.080 175.900 0.189 0.000 1.078 626 Y CA -0.197 58.078 58.100 0.292 0.000 1.356 626 Y CB 0.129 38.761 38.460 0.288 0.000 1.204 626 Y HN 0.698 nan 8.280 nan 0.000 0.508 627 T N 0.000 114.496 114.554 -0.097 0.000 3.816 627 T HA 0.000 4.350 4.350 0.001 0.000 0.228 627 T CA 0.000 62.020 62.100 -0.133 0.000 1.349 627 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 627 T HN 0.000 nan 8.240 nan 0.000 0.658