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 1kup_1_B DATA FIRST_RESID 12 DATA SEQUENCE KLLITIHDRK EFAKFEEERA RAKWD 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 12 K HA 0.000 4.310 4.320 -0.017 0.000 0.191 12 K C 0.000 176.596 176.600 -0.006 0.000 0.988 12 K CA 0.000 56.278 56.287 -0.014 0.000 0.838 12 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 13 L N 0.758 121.975 121.223 -0.009 0.000 2.801 13 L HA -0.073 4.296 4.340 0.048 0.000 0.250 13 L C -1.513 175.351 176.870 -0.009 0.000 1.222 13 L CA 0.877 55.728 54.840 0.018 0.000 1.054 13 L CB -1.212 40.856 42.059 0.016 0.000 1.330 13 L HN -0.017 8.202 8.230 -0.018 0.000 0.426 14 L N -5.083 116.085 121.223 -0.091 0.000 2.885 14 L HA 0.313 4.185 4.340 -0.780 0.000 0.251 14 L C -0.876 175.862 176.870 -0.219 0.000 1.071 14 L CA 1.552 56.169 54.840 -0.371 0.000 0.956 14 L CB 2.707 44.576 42.059 -0.317 0.000 1.483 14 L HN -0.836 7.202 8.230 -0.052 0.161 0.525 15 I N -2.774 117.770 120.570 -0.042 0.000 3.650 15 I HA 0.177 4.386 4.170 0.065 0.000 0.261 15 I C 1.213 177.369 176.117 0.065 0.000 1.154 15 I CA 0.237 61.553 61.300 0.026 0.000 1.418 15 I CB 0.823 38.819 38.000 -0.007 0.000 1.539 15 I HN -0.659 7.428 8.210 -0.040 0.099 0.449 16 T N 3.415 117.992 114.554 0.039 0.000 2.469 16 T HA -0.355 4.016 4.350 0.035 0.000 0.254 16 T C 1.523 176.251 174.700 0.047 0.000 1.214 16 T CA 4.832 66.954 62.100 0.038 0.000 1.202 16 T CB -0.321 68.561 68.868 0.023 0.000 0.864 16 T HN -0.438 7.813 8.240 0.018 0.000 0.408 17 I N -1.494 119.107 120.570 0.052 0.000 2.628 17 I HA -0.135 4.050 4.170 0.025 0.000 0.255 17 I C 1.006 177.158 176.117 0.058 0.000 1.119 17 I CA 0.332 61.657 61.300 0.042 0.000 1.448 17 I CB 0.691 38.710 38.000 0.032 0.000 1.133 17 I HN -0.841 7.400 8.210 0.052 0.000 0.438 18 H N 0.387 119.444 119.070 -0.020 0.000 2.518 18 H HA -0.318 4.218 4.556 -0.033 0.000 0.289 18 H C 1.232 176.545 175.328 -0.024 0.000 1.051 18 H CA 3.090 59.121 56.048 -0.028 0.000 1.280 18 H CB -0.094 29.649 29.762 -0.032 0.000 1.380 18 H HN -0.090 8.296 8.280 0.177 0.000 0.566 19 D N -0.827 119.651 120.400 0.131 0.000 2.103 19 D HA -0.173 4.566 4.640 0.165 0.000 0.199 19 D C 1.406 177.698 176.300 -0.012 0.000 0.978 19 D CA 2.815 56.875 54.000 0.100 0.000 0.829 19 D CB -0.104 40.769 40.800 0.120 0.000 0.981 19 D HN -0.509 7.880 8.370 0.136 0.063 0.464 20 R N -2.740 117.741 120.500 -0.031 0.000 2.341 20 R HA -0.197 4.107 4.340 -0.059 0.000 0.213 20 R C 1.309 177.531 176.300 -0.131 0.000 1.082 20 R CA 1.680 57.740 56.100 -0.066 0.000 1.017 20 R CB -0.488 29.783 30.300 -0.048 0.000 0.860 20 R HN -0.600 7.666 8.270 -0.006 0.000 0.473 21 K N -2.464 117.821 120.400 -0.192 0.000 2.098 21 K HA -0.146 4.045 4.320 -0.215 0.000 0.203 21 K C 0.447 176.841 176.600 -0.344 0.000 1.051 21 K CA 1.603 57.723 56.287 -0.279 0.000 0.957 21 K CB 0.520 32.786 32.500 -0.390 0.000 0.738 21 K HN -0.184 7.823 8.250 -0.180 0.135 0.447 22 E N -0.135 119.853 120.200 -0.352 0.000 3.069 22 E HA -0.069 4.024 4.350 -0.428 0.000 0.418 22 E C 0.664 177.014 176.600 -0.418 0.000 0.402 22 E CA 1.118 57.316 56.400 -0.337 0.000 2.494 22 E CB -0.014 29.628 29.700 -0.097 0.000 2.058 22 E HN -0.674 7.399 8.360 -0.328 0.090 0.487 23 F N -1.322 118.646 119.950 0.030 0.000 2.831 23 F HA 0.268 4.725 4.527 -0.116 0.000 0.355 23 F C 0.020 175.769 175.800 -0.085 0.000 1.341 23 F CA -1.169 56.824 58.000 -0.013 0.000 1.201 23 F CB 0.108 39.232 39.000 0.207 0.000 1.058 23 F HN 0.084 8.507 8.300 0.206 0.000 0.514 24 A N 0.488 123.324 122.820 0.025 0.000 2.225 24 A HA -0.174 4.275 4.320 0.108 -0.064 0.215 24 A C 0.128 177.646 177.584 -0.110 0.000 1.164 24 A CA 1.928 53.973 52.037 0.013 0.000 0.710 24 A CB -0.526 18.475 19.000 0.002 0.000 0.780 24 A HN -0.573 7.556 8.150 -0.035 0.000 0.473 25 K N -3.299 116.908 120.400 -0.322 0.000 2.059 25 K HA -0.273 3.887 4.320 -0.267 0.000 0.212 25 K C 0.928 177.277 176.600 -0.418 0.000 1.050 25 K CA 2.401 58.388 56.287 -0.499 0.000 0.927 25 K CB -0.554 31.430 32.500 -0.861 0.000 0.714 25 K HN 0.117 8.106 8.250 -0.304 0.079 0.447 26 F N -7.415 112.587 119.950 0.087 0.000 2.729 26 F HA 0.298 4.837 4.527 0.021 0.000 0.315 26 F C 0.251 176.064 175.800 0.022 0.000 1.102 26 F CA -2.476 55.542 58.000 0.030 0.000 1.204 26 F CB -0.254 38.740 39.000 -0.011 0.000 1.052 26 F HN -0.770 6.963 8.300 -0.942 0.002 0.551 27 E N 0.511 120.828 120.200 0.195 0.000 2.526 27 E HA -0.208 4.200 4.350 0.171 0.045 0.198 27 E C -0.148 176.533 176.600 0.134 0.000 1.091 27 E CA 2.308 58.829 56.400 0.202 0.000 0.880 27 E CB -0.855 29.024 29.700 0.298 0.000 0.873 27 E HN -0.477 7.736 8.360 0.083 0.197 0.527 28 E N -4.736 115.522 120.200 0.097 0.000 2.572 28 E HA 0.072 4.466 4.350 0.073 0.000 0.220 28 E C -0.578 176.053 176.600 0.052 0.000 0.945 28 E CA 0.615 57.056 56.400 0.068 0.000 1.070 28 E CB 1.015 30.747 29.700 0.052 0.000 1.090 28 E HN 0.022 8.307 8.360 0.106 0.139 0.506 29 E N -1.188 119.050 120.200 0.064 0.000 2.756 29 E HA 0.201 4.568 4.350 0.028 0.000 0.192 29 E C 0.623 177.227 176.600 0.006 0.000 1.022 29 E CA 1.133 57.559 56.400 0.044 0.000 1.224 29 E CB 2.124 31.866 29.700 0.071 0.000 1.252 29 E HN -0.124 8.100 8.360 0.096 0.194 0.494 30 R N -1.498 119.009 120.500 0.012 0.000 2.302 30 R HA 0.228 4.508 4.340 -0.101 0.000 0.187 30 R C 0.906 177.104 176.300 -0.170 0.000 0.904 30 R CA 0.953 57.003 56.100 -0.084 0.000 1.105 30 R CB 2.350 32.584 30.300 -0.110 0.000 1.239 30 R HN 0.217 8.457 8.270 0.096 0.088 0.620 31 A N -0.151 122.629 122.820 -0.067 0.000 2.285 31 A HA -0.190 3.944 4.320 -0.310 0.000 0.214 31 A C 1.137 178.408 177.584 -0.522 0.000 1.188 31 A CA 2.221 54.165 52.037 -0.155 0.000 0.707 31 A CB -0.835 18.355 19.000 0.318 0.000 0.771 31 A HN 0.082 8.218 8.150 0.111 0.081 0.488 32 R N -3.188 117.072 120.500 -0.401 0.000 2.103 32 R HA -0.050 3.807 4.340 -0.806 0.000 0.212 32 R C 1.534 177.467 176.300 -0.610 0.000 1.107 32 R CA 1.233 57.029 56.100 -0.506 0.000 1.025 32 R CB 0.199 30.467 30.300 -0.054 0.000 0.929 32 R HN -0.235 7.790 8.270 -0.212 0.118 0.456 33 A N -0.443 122.168 122.820 -0.349 0.000 2.186 33 A HA -0.197 4.190 4.320 -0.137 -0.150 0.219 33 A C 1.279 178.678 177.584 -0.308 0.000 1.159 33 A CA 2.170 54.066 52.037 -0.234 0.000 0.680 33 A CB -1.065 17.844 19.000 -0.151 0.000 0.787 33 A HN -0.227 7.764 8.150 -0.265 0.000 0.467 34 K N -2.139 117.878 120.400 -0.639 0.000 2.057 34 K HA -0.220 3.898 4.320 -0.338 0.000 0.207 34 K C 1.532 178.028 176.600 -0.173 0.000 1.049 34 K CA 1.887 57.801 56.287 -0.622 0.000 0.931 34 K CB -0.228 31.488 32.500 -1.306 0.000 0.714 34 K HN -0.312 7.321 8.250 -0.866 0.097 0.440 35 W N -3.166 118.152 121.300 0.030 0.000 2.476 35 W HA -0.145 4.531 4.660 0.026 0.000 0.281 35 W C 1.144 177.675 176.519 0.020 0.000 1.230 35 W CA -0.960 56.402 57.345 0.028 0.000 1.287 35 W CB 0.117 29.598 29.460 0.035 0.000 1.108 35 W HN 0.172 7.614 8.180 -1.024 0.124 0.567 36 D N 0.000 120.485 120.400 0.141 0.000 0.000 36 D HA 0.000 4.703 4.640 0.104 0.000 0.000 36 D CA 0.000 54.047 54.000 0.078 0.000 0.000 36 D CB 0.000 40.805 40.800 0.008 0.000 0.000 36 D HN 0.000 8.286 8.370 0.022 0.097 0.000