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 2kbc_1_A DATA FIRST_RESID 2 DATA SEQUENCE DLQTLcCTDG cSMTDLSALC 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 2 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 2 D C 0.000 176.300 176.300 -0.000 0.000 2.045 2 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 2 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 3 L N 2.148 123.371 121.223 -0.000 0.000 2.012 3 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 3 L C 0.607 177.477 176.870 -0.000 0.000 1.073 3 L CA 3.125 57.965 54.840 -0.000 0.000 0.748 3 L CB 0.344 42.403 42.059 -0.000 0.000 0.891 3 L HN 0.325 8.555 8.230 -0.000 0.000 0.431 4 Q N -4.726 115.074 119.800 -0.000 0.000 2.137 4 Q HA -0.240 4.100 4.340 -0.000 0.000 0.198 4 Q C 1.862 177.862 176.000 -0.000 0.000 0.960 4 Q CA 2.519 58.322 55.803 -0.000 0.000 0.847 4 Q CB 0.237 28.975 28.738 -0.000 0.000 0.915 4 Q HN -0.683 7.914 8.270 -0.000 -0.327 0.448 5 T N 2.512 117.066 114.554 -0.000 0.000 2.674 5 T HA -0.314 4.036 4.350 -0.000 0.000 0.265 5 T C 2.208 176.908 174.700 -0.000 0.000 1.039 5 T CA 3.964 66.064 62.100 -0.000 0.000 1.150 5 T CB 0.156 69.024 68.868 -0.000 0.000 0.864 5 T HN 0.045 8.703 8.240 -0.000 -0.418 0.427 6 L N 0.855 122.078 121.223 -0.000 0.000 2.551 6 L HA -0.050 4.290 4.340 -0.000 0.000 0.228 6 L C 0.665 177.535 176.870 -0.000 0.000 1.153 6 L CA 1.667 56.507 54.840 -0.000 0.000 0.851 6 L CB -0.124 41.935 42.059 -0.000 0.000 0.959 6 L HN 0.614 8.723 8.230 -0.000 0.120 0.451 7 c N -1.653 116.947 118.600 -0.000 0.000 2.432 7 c HA -0.224 4.414 4.570 -0.000 -0.068 0.282 7 c C 1.720 175.810 174.090 -0.000 0.000 1.388 7 c CA 2.882 59.211 56.329 -0.000 0.000 1.777 7 c CB -2.648 39.862 42.510 -0.000 0.000 1.882 7 c HN -0.481 7.564 8.230 -0.000 0.185 0.520 8 C N -1.395 117.905 119.300 -0.000 0.000 2.625 8 C HA 0.133 4.593 4.460 -0.000 0.000 0.285 8 C C -0.016 174.974 174.990 -0.000 0.000 1.279 8 C CA 0.989 60.007 59.018 -0.000 0.000 1.698 8 C CB -2.364 25.376 27.740 -0.000 0.000 1.821 8 C HN -0.025 8.055 8.230 -0.000 0.150 0.600 9 T N 0.839 115.393 114.554 -0.000 0.000 3.469 9 T HA 0.058 4.408 4.350 -0.000 0.000 0.242 9 T C 0.385 175.085 174.700 -0.000 0.000 0.994 9 T CA 1.174 63.274 62.100 -0.000 0.000 1.152 9 T CB 0.922 69.790 68.868 -0.000 0.000 1.205 9 T HN -0.266 7.764 8.240 -0.000 0.210 0.372 10 D N 1.679 122.079 120.400 -0.000 0.000 2.107 10 D HA 0.008 4.648 4.640 -0.000 0.000 0.204 10 D C 0.399 176.699 176.300 -0.000 0.000 0.978 10 D CA 0.416 54.416 54.000 -0.000 0.000 0.852 10 D CB 1.345 42.145 40.800 -0.000 0.000 1.008 10 D HN -0.025 8.257 8.370 -0.000 0.088 0.458 11 G N -1.928 106.872 108.800 -0.000 0.000 2.525 11 G HA2 -0.272 3.847 3.960 -0.000 0.000 0.685 11 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.685 11 G C -1.531 173.369 174.900 -0.000 0.000 1.285 11 G CA -0.703 44.397 45.100 -0.000 0.000 0.849 11 G HN -0.688 7.602 8.290 -0.000 0.000 0.653 12 c N 1.222 119.822 118.600 -0.000 0.000 2.456 12 c HA 0.245 4.907 4.570 -0.000 -0.092 0.325 12 c C -0.366 173.724 174.090 -0.000 0.000 1.217 12 c CA -1.706 54.623 56.329 -0.000 0.000 1.687 12 c CB 2.076 44.586 42.510 -0.000 0.000 2.270 12 c HN 0.183 8.413 8.230 -0.000 0.000 0.499 13 S N 2.566 118.266 115.700 -0.000 0.000 2.652 13 S HA 0.264 4.734 4.470 -0.000 0.000 0.270 13 S C 0.440 175.040 174.600 -0.000 0.000 1.243 13 S CA -1.003 57.197 58.200 -0.000 0.000 0.999 13 S CB 0.947 64.147 63.200 -0.000 0.000 0.973 13 S HN 0.738 9.532 8.310 -0.000 -0.485 0.544 14 M N 2.008 121.608 119.600 -0.000 0.000 2.108 14 M HA -0.311 4.169 4.480 -0.000 0.000 0.261 14 M C 0.924 177.224 176.300 -0.000 0.000 1.066 14 M CA 4.514 59.814 55.300 -0.000 0.000 1.107 14 M CB -0.568 32.032 32.600 -0.000 0.000 1.356 14 M HN 0.527 8.817 8.290 -0.000 0.000 0.406 15 T N -2.949 111.605 114.554 -0.000 0.000 2.720 15 T HA -0.320 4.030 4.350 -0.000 0.000 0.268 15 T C 1.079 175.779 174.700 -0.000 0.000 1.037 15 T CA 3.425 65.525 62.100 -0.000 0.000 1.144 15 T CB -1.714 67.154 68.868 -0.000 0.000 0.864 15 T HN -0.034 8.198 8.240 -0.000 0.009 0.444 16 D N 1.881 122.281 120.400 -0.000 0.000 2.144 16 D HA -0.188 4.452 4.640 -0.000 0.000 0.199 16 D C 2.339 178.639 176.300 -0.000 0.000 0.984 16 D CA 2.799 56.799 54.000 -0.000 0.000 0.834 16 D CB -1.045 39.755 40.800 -0.000 0.000 0.955 16 D HN 0.201 8.489 8.370 -0.000 0.083 0.465 17 L N -1.808 119.415 121.223 -0.000 0.000 2.109 17 L HA -0.284 4.056 4.340 -0.000 0.000 0.207 17 L C 2.257 179.127 176.870 -0.000 0.000 1.086 17 L CA 2.596 57.436 54.840 -0.000 0.000 0.760 17 L CB -0.408 41.651 42.059 -0.000 0.000 0.910 17 L HN -0.570 7.554 8.230 -0.000 0.106 0.437 18 S N -0.026 115.674 115.700 -0.000 0.000 2.419 18 S HA -0.257 4.213 4.470 -0.000 0.000 0.233 18 S C 1.491 176.091 174.600 -0.000 0.000 1.016 18 S CA 2.959 61.159 58.200 -0.000 0.000 0.974 18 S CB -0.677 62.523 63.200 -0.000 0.000 0.786 18 S HN -0.225 7.994 8.310 -0.000 0.091 0.492 19 A N -0.552 122.268 122.820 -0.000 0.000 2.066 19 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 19 A C 0.879 178.463 177.584 -0.000 0.000 1.157 19 A CA 1.502 53.539 52.037 -0.000 0.000 0.670 19 A CB -0.311 18.689 19.000 -0.000 0.000 0.804 19 A HN -0.229 7.797 8.150 -0.000 0.125 0.453 20 L N -1.985 119.238 121.223 -0.000 0.000 2.446 20 L HA -0.022 4.318 4.340 -0.000 0.000 0.219 20 L C 0.283 177.153 176.870 -0.000 0.000 1.116 20 L CA 0.763 55.602 54.840 -0.000 0.000 0.844 20 L CB 0.743 42.802 42.059 -0.000 0.000 0.970 20 L HN -0.454 7.603 8.230 -0.000 0.174 0.457 21 C N 0.000 119.300 119.300 -0.000 0.000 0.000 21 C HA 0.000 4.460 4.460 -0.000 0.000 0.000 21 C CA 0.000 59.018 59.018 -0.000 0.000 0.000 21 C CB 0.000 27.740 27.740 -0.000 0.000 0.000 21 C HN 0.000 8.045 8.230 -0.000 0.185 0.000