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 1izl_1_K DATA FIRST_RESID 5 DATA SEQUENCE AYAIFDPLVD VLPVIPVLFL ALAFVWQ 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 5 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 5 A C 0.000 177.584 177.584 -0.000 0.000 1.274 5 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 5 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 6 Y N -0.525 119.775 120.300 -0.000 0.000 3.389 6 Y HA 0.063 4.613 4.550 -0.000 0.000 0.213 6 Y C 1.472 177.372 175.900 -0.000 0.000 1.272 6 Y CA 1.289 59.389 58.100 -0.000 0.000 1.444 6 Y CB -2.527 35.933 38.460 -0.000 0.000 1.445 6 Y HN 2.156 10.436 8.280 -0.000 0.000 0.583 7 A N 0.035 122.855 122.820 -0.000 0.000 2.275 7 A HA 0.552 4.872 4.320 -0.000 0.000 0.212 7 A C 1.910 179.494 177.584 -0.000 0.000 1.201 7 A CA 0.976 53.013 52.037 -0.000 0.000 0.843 7 A CB -0.542 18.458 19.000 -0.000 0.000 0.873 7 A HN 2.310 10.460 8.150 -0.000 0.000 0.492 8 I N -2.155 118.415 120.570 -0.000 0.000 3.838 8 I HA 0.523 4.693 4.170 -0.000 0.000 0.320 8 I C 1.648 177.765 176.117 -0.000 0.000 1.429 8 I CA 0.560 61.860 61.300 -0.000 0.000 1.223 8 I CB -2.173 35.827 38.000 -0.000 0.000 1.147 8 I HN 0.502 8.712 8.210 -0.000 0.000 0.410 9 F N 0.076 120.026 119.950 -0.000 0.000 2.367 9 F HA 0.145 4.672 4.527 -0.000 0.000 0.298 9 F C 2.066 177.866 175.800 -0.000 0.000 1.094 9 F CA 1.765 59.765 58.000 -0.000 0.000 1.409 9 F CB -1.227 37.773 39.000 -0.000 0.000 1.064 9 F HN 0.581 8.880 8.300 -0.000 0.000 0.528 10 D N 0.233 120.633 120.400 -0.000 0.000 2.317 10 D HA 0.251 4.891 4.640 -0.000 0.000 0.211 10 D C 0.395 176.695 176.300 -0.000 0.000 0.966 10 D CA 1.070 55.070 54.000 -0.000 0.000 0.876 10 D CB -2.098 38.702 40.800 -0.000 0.000 0.927 10 D HN 0.485 8.855 8.370 -0.000 0.000 0.519 11 P HA 0.606 5.026 4.420 -0.000 0.000 0.251 11 P C 1.385 178.685 177.300 -0.000 0.000 1.223 11 P CA 1.656 64.756 63.100 -0.000 0.000 0.796 11 P CB 0.012 31.712 31.700 -0.000 0.000 1.068 12 L N -2.526 118.697 121.223 -0.000 0.000 2.664 12 L HA 0.680 5.020 4.340 -0.000 0.000 0.233 12 L C 2.513 179.383 176.870 -0.000 0.000 1.113 12 L CA 1.480 56.320 54.840 -0.000 0.000 0.896 12 L CB -0.894 41.165 42.059 -0.000 0.000 1.163 12 L HN 0.204 8.434 8.230 -0.000 0.000 0.497 13 V N -0.727 119.187 119.914 -0.000 0.000 2.575 13 V HA 0.077 4.197 4.120 -0.000 0.000 0.242 13 V C 2.123 178.217 176.094 -0.000 0.000 1.045 13 V CA 2.543 64.843 62.300 -0.000 0.000 1.065 13 V CB -0.823 31.000 31.823 -0.000 0.000 0.717 13 V HN 0.511 8.701 8.190 -0.000 0.000 0.467 14 D N -0.192 120.208 120.400 -0.000 0.000 2.137 14 D HA 0.170 4.810 4.640 -0.000 0.000 0.202 14 D C 2.090 178.390 176.300 -0.000 0.000 0.970 14 D CA 1.920 55.920 54.000 -0.000 0.000 0.837 14 D CB -0.331 40.469 40.800 -0.000 0.000 0.981 14 D HN 0.955 9.325 8.370 -0.000 0.000 0.475 15 V N 0.162 120.076 119.914 -0.000 0.000 3.305 15 V HA 0.377 4.497 4.120 -0.000 0.000 0.269 15 V C 2.925 179.019 176.094 -0.000 0.000 1.157 15 V CA 2.057 64.357 62.300 -0.000 0.000 1.157 15 V CB -0.996 30.827 31.823 -0.000 0.000 0.772 15 V HN 0.742 8.932 8.190 -0.000 0.000 0.498 16 L N -1.421 119.802 121.223 -0.000 0.000 2.465 16 L HA 0.383 4.723 4.340 -0.000 0.000 0.224 16 L C 0.654 177.524 176.870 -0.000 0.000 1.145 16 L CA 2.301 57.141 54.840 -0.000 0.000 0.834 16 L CB -1.582 40.477 42.059 -0.000 0.000 0.944 16 L HN 0.523 8.753 8.230 -0.000 0.000 0.451 17 P HA 0.618 5.038 4.420 -0.000 0.000 0.376 17 P C 1.092 178.392 177.300 -0.000 0.000 1.303 17 P CA 1.334 64.434 63.100 -0.000 0.000 1.436 17 P CB 0.749 32.449 31.700 -0.000 0.000 1.647 18 V N -0.532 119.382 119.914 -0.000 0.000 2.575 18 V HA 0.293 4.413 4.120 -0.000 0.000 0.242 18 V C 2.531 178.625 176.094 -0.000 0.000 1.045 18 V CA 2.175 64.475 62.300 -0.000 0.000 1.065 18 V CB -0.783 31.040 31.823 -0.000 0.000 0.717 18 V HN 0.268 8.458 8.190 -0.000 0.000 0.467 19 I N -0.122 120.448 120.570 -0.000 0.000 2.339 19 I HA 0.226 4.396 4.170 -0.000 0.000 0.245 19 I C -0.630 175.487 176.117 -0.000 0.000 1.096 19 I CA 0.524 61.824 61.300 -0.000 0.000 1.408 19 I CB -1.499 36.501 38.000 -0.000 0.000 1.092 19 I HN 0.434 8.644 8.210 -0.000 0.000 0.423 20 P HA 0.488 4.908 4.420 -0.000 0.000 0.268 20 P C 0.562 177.862 177.300 -0.000 0.000 1.204 20 P CA 1.919 65.019 63.100 -0.000 0.000 0.768 20 P CB 0.777 32.477 31.700 -0.000 0.000 0.842 21 V N 0.140 120.054 119.914 -0.000 0.000 3.774 21 V HA -0.286 3.834 4.120 -0.000 0.000 0.216 21 V C 0.965 177.059 176.094 -0.000 0.000 0.441 21 V CA 2.346 64.646 62.300 -0.000 0.000 0.985 21 V CB -2.720 29.103 31.823 -0.000 0.000 1.085 21 V HN 0.590 8.780 8.190 -0.000 0.000 1.240 22 L N -5.656 115.567 121.223 -0.000 0.000 3.284 22 L HA 0.898 5.238 4.340 -0.000 0.000 0.294 22 L C 1.833 178.703 176.870 -0.000 0.000 1.183 22 L CA 1.743 56.583 54.840 -0.000 0.000 1.056 22 L CB -0.020 42.039 42.059 -0.000 0.000 1.513 22 L HN 2.228 10.458 8.230 -0.000 0.000 0.601 23 F N -2.060 117.890 119.950 -0.000 0.000 3.142 23 F HA 0.632 5.159 4.527 -0.000 0.000 0.376 23 F C 1.254 177.054 175.800 -0.000 0.000 1.161 23 F CA 0.943 58.944 58.000 -0.000 0.000 0.988 23 F CB -0.118 38.882 39.000 -0.000 0.000 1.457 23 F HN 0.840 9.139 8.300 -0.000 0.000 0.516 24 L N -1.267 119.956 121.223 -0.000 0.000 2.858 24 L HA 0.863 5.203 4.340 -0.000 0.000 0.251 24 L C 1.233 178.103 176.870 -0.000 0.000 1.149 24 L CA 1.399 56.239 54.840 -0.000 0.000 0.955 24 L CB -0.122 41.937 42.059 -0.000 0.000 1.289 24 L HN 1.356 9.586 8.230 -0.000 0.000 0.542 25 A N -2.194 120.626 122.820 -0.000 0.000 2.533 25 A HA 0.562 4.882 4.320 -0.000 0.000 0.180 25 A C 1.818 179.402 177.584 -0.000 0.000 1.566 25 A CA 1.292 53.329 52.037 -0.000 0.000 1.153 25 A CB -0.306 18.694 19.000 -0.000 0.000 1.462 25 A HN 1.295 9.445 8.150 -0.000 0.000 0.523 26 L N -0.985 120.238 121.223 -0.000 0.000 2.162 26 L HA 0.601 4.941 4.340 -0.000 0.000 0.205 26 L C 2.598 179.468 176.870 -0.000 0.000 1.086 26 L CA 2.337 57.177 54.840 -0.000 0.000 0.778 26 L CB -1.786 40.273 42.059 -0.000 0.000 0.928 26 L HN 0.691 8.921 8.230 -0.000 0.000 0.446 27 A N -1.588 121.232 122.820 -0.000 0.000 1.943 27 A HA 0.288 4.608 4.320 -0.000 0.000 0.213 27 A C 2.484 180.068 177.584 -0.000 0.000 1.181 27 A CA 1.668 53.705 52.037 -0.000 0.000 0.653 27 A CB -0.876 18.124 19.000 -0.000 0.000 0.833 27 A HN 1.253 9.403 8.150 -0.000 0.000 0.451 28 F N -0.674 119.276 119.950 -0.000 0.000 2.206 28 F HA 0.363 4.890 4.527 -0.000 0.000 0.298 28 F C 2.099 177.899 175.800 -0.000 0.000 1.090 28 F CA 1.325 59.325 58.000 -0.000 0.000 1.323 28 F CB -1.322 37.678 39.000 -0.000 0.000 1.028 28 F HN 1.273 9.573 8.300 -0.000 0.000 0.492 29 V N -2.256 117.658 119.914 -0.000 0.000 5.767 29 V HA -0.260 3.860 4.120 -0.000 0.000 0.311 29 V C 1.230 177.324 176.094 -0.000 0.000 0.532 29 V CA 2.199 64.499 62.300 -0.000 0.000 0.659 29 V CB -3.094 28.730 31.823 -0.000 0.000 0.353 29 V HN 2.011 10.201 8.190 -0.000 0.000 1.082 30 W N -1.671 119.629 121.300 -0.000 0.000 2.558 30 W HA 0.618 5.278 4.660 -0.000 0.000 0.317 30 W C 1.715 178.234 176.519 -0.000 0.000 1.139 30 W CA 3.761 61.106 57.345 -0.000 0.000 1.408 30 W CB -0.873 28.587 29.460 -0.000 0.000 1.184 30 W HN 2.785 10.965 8.180 -0.000 0.000 0.481 31 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 31 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 31 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 31 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 31 Q HN 0.000 8.270 8.270 -0.000 0.000 0.481