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 1kuz_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 4.306 4.320 -0.023 0.000 0.191 12 K C 0.000 176.597 176.600 -0.006 0.000 0.988 12 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 12 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 13 L N 0.298 121.518 121.223 -0.006 0.000 2.910 13 L HA 0.336 4.684 4.340 0.013 0.000 0.252 13 L C 0.304 177.184 176.870 0.017 0.000 1.195 13 L CA -0.252 54.593 54.840 0.007 0.000 1.003 13 L CB -0.867 41.196 42.059 0.006 0.000 1.328 13 L HN -0.149 8.073 8.230 -0.013 0.000 0.540 14 L N -4.051 117.170 121.223 -0.002 0.000 2.478 14 L HA -0.058 4.297 4.340 0.025 0.000 0.223 14 L C 0.473 177.424 176.870 0.134 0.000 1.140 14 L CA 1.718 56.559 54.840 0.000 0.000 0.842 14 L CB -0.733 41.234 42.059 -0.153 0.000 0.953 14 L HN -0.419 7.718 8.230 -0.024 0.078 0.452 15 I N -4.319 116.325 120.570 0.123 0.000 3.688 15 I HA -0.031 4.517 4.170 0.346 -0.170 0.307 15 I C -0.003 176.176 176.117 0.104 0.000 1.287 15 I CA -0.932 60.475 61.300 0.179 0.000 1.192 15 I CB -2.554 35.511 38.000 0.108 0.000 1.043 15 I HN -0.169 8.006 8.210 0.058 0.070 0.442 16 T N -0.610 114.000 114.554 0.093 0.000 2.989 16 T HA 0.139 4.512 4.350 0.038 0.000 0.250 16 T C -0.003 174.731 174.700 0.056 0.000 0.981 16 T CA 1.441 63.573 62.100 0.054 0.000 0.980 16 T CB 1.833 70.723 68.868 0.037 0.000 1.133 16 T HN -0.565 7.607 8.240 0.113 0.136 0.489 17 I N 0.141 120.761 120.570 0.084 0.000 3.971 17 I HA 0.170 4.373 4.170 0.055 0.000 0.303 17 I C 1.077 177.256 176.117 0.103 0.000 1.233 17 I CA -0.190 61.156 61.300 0.077 0.000 1.346 17 I CB 1.055 39.094 38.000 0.066 0.000 1.273 17 I HN -0.746 7.530 8.210 0.110 0.000 0.448 18 H N 2.537 121.625 119.070 0.030 0.000 2.495 18 H HA -0.196 4.383 4.556 0.038 0.000 0.287 18 H C 1.219 176.577 175.328 0.050 0.000 1.033 18 H CA 3.838 59.908 56.048 0.037 0.000 1.307 18 H CB -0.134 29.645 29.762 0.029 0.000 1.401 18 H HN -0.172 8.257 8.280 0.248 0.000 0.555 19 D N -0.439 119.878 120.400 -0.139 0.000 2.312 19 D HA -0.087 4.310 4.640 -0.406 0.000 0.211 19 D C 0.785 177.050 176.300 -0.057 0.000 0.964 19 D CA 2.086 55.978 54.000 -0.180 0.000 0.877 19 D CB -0.106 40.683 40.800 -0.017 0.000 0.924 19 D HN -0.298 8.094 8.370 0.094 0.034 0.515 20 R N -2.923 117.573 120.500 -0.006 0.000 2.236 20 R HA -0.094 4.309 4.340 0.105 0.000 0.208 20 R C 0.649 176.999 176.300 0.084 0.000 1.036 20 R CA 1.500 57.640 56.100 0.068 0.000 1.001 20 R CB 0.277 30.614 30.300 0.062 0.000 0.896 20 R HN -0.558 7.523 8.270 -0.004 0.187 0.464 21 K N -2.699 117.705 120.400 0.006 0.000 2.365 21 K HA 0.085 4.421 4.320 0.028 0.000 0.195 21 K C 1.396 177.979 176.600 -0.028 0.000 1.079 21 K CA 1.115 57.402 56.287 -0.000 0.000 0.979 21 K CB 0.652 33.150 32.500 -0.002 0.000 0.929 21 K HN -0.614 7.428 8.250 -0.059 0.174 0.523 22 E N -1.022 119.110 120.200 -0.114 0.000 2.516 22 E HA -0.203 4.103 4.350 -0.073 0.000 0.199 22 E C 0.128 176.766 176.600 0.063 0.000 1.069 22 E CA 1.925 58.265 56.400 -0.100 0.000 0.876 22 E CB -0.176 29.351 29.700 -0.290 0.000 0.843 22 E HN -0.411 7.738 8.360 -0.206 0.088 0.530 23 F N -2.249 117.661 119.950 -0.068 0.000 2.740 23 F HA 0.084 4.603 4.527 -0.015 0.000 0.304 23 F C -0.627 175.169 175.800 -0.006 0.000 1.098 23 F CA -0.328 57.656 58.000 -0.026 0.000 1.258 23 F CB 0.785 39.771 39.000 -0.023 0.000 1.061 23 F HN -0.804 7.478 8.300 0.150 0.108 0.598 24 A N 0.696 123.445 122.820 -0.119 0.000 2.916 24 A HA 0.086 4.181 4.320 -0.375 0.000 0.254 24 A C -0.433 177.064 177.584 -0.145 0.000 1.544 24 A CA -0.312 51.606 52.037 -0.198 0.000 1.224 24 A CB -2.398 16.562 19.000 -0.066 0.000 1.012 24 A HN -0.536 7.494 8.150 0.019 0.132 0.636 25 K N -0.149 120.164 120.400 -0.145 0.000 1.991 25 K HA -0.199 4.106 4.320 -0.026 0.000 0.207 25 K C 0.321 176.924 176.600 0.005 0.000 1.045 25 K CA 2.523 58.783 56.287 -0.044 0.000 0.937 25 K CB -0.017 32.475 32.500 -0.013 0.000 0.720 25 K HN -0.334 7.673 8.250 -0.227 0.108 0.438 26 F N -2.117 117.725 119.950 -0.180 0.000 2.724 26 F HA 0.255 4.711 4.527 -0.118 0.000 0.306 26 F C 0.862 176.542 175.800 -0.199 0.000 1.100 26 F CA -0.838 57.068 58.000 -0.156 0.000 1.255 26 F CB 1.583 40.504 39.000 -0.132 0.000 1.072 26 F HN -0.312 7.986 8.300 -0.004 0.000 0.589 27 E N 0.938 120.874 120.200 -0.440 0.000 2.204 27 E HA -0.296 3.679 4.350 -0.624 0.000 0.194 27 E C 1.394 177.737 176.600 -0.427 0.000 0.989 27 E CA 2.834 58.904 56.400 -0.549 0.000 0.824 27 E CB -0.878 28.397 29.700 -0.709 0.000 0.756 27 E HN 0.292 8.482 8.360 -0.321 -0.022 0.477 28 E N -4.636 115.379 120.200 -0.309 0.000 2.511 28 E HA -0.115 4.145 4.350 -0.151 0.000 0.196 28 E C 0.659 177.115 176.600 -0.241 0.000 1.066 28 E CA 1.838 58.120 56.400 -0.196 0.000 0.871 28 E CB -0.821 28.819 29.700 -0.101 0.000 0.863 28 E HN 0.033 8.191 8.360 -0.278 0.036 0.520 29 E N -3.603 116.358 120.200 -0.399 0.000 2.572 29 E HA 0.077 4.271 4.350 -0.259 0.000 0.220 29 E C 0.155 176.405 176.600 -0.582 0.000 0.945 29 E CA 0.362 56.527 56.400 -0.392 0.000 1.070 29 E CB 1.282 30.822 29.700 -0.266 0.000 1.090 29 E HN -0.224 7.595 8.360 -0.533 0.222 0.506 30 R N 0.217 120.230 120.500 -0.812 0.000 2.119 30 R HA 0.113 4.093 4.340 -0.600 0.000 0.202 30 R C 0.261 176.255 176.300 -0.511 0.000 1.114 30 R CA 0.824 56.477 56.100 -0.744 0.000 1.089 30 R CB 1.355 31.037 30.300 -1.031 0.000 1.000 30 R HN -0.357 7.300 8.270 -0.797 0.134 0.487 31 A N -1.419 121.091 122.820 -0.516 0.000 2.387 31 A HA 0.239 4.206 4.320 -0.588 0.000 0.234 31 A C 0.589 177.615 177.584 -0.930 0.000 1.253 31 A CA 0.388 52.072 52.037 -0.587 0.000 0.894 31 A CB 0.457 19.238 19.000 -0.364 0.000 0.963 31 A HN 0.012 7.740 8.150 -0.516 0.113 0.508 32 R N -2.132 117.960 120.500 -0.681 0.000 2.125 32 R HA -0.104 3.761 4.340 -0.791 0.000 0.195 32 R C 0.859 176.833 176.300 -0.542 0.000 1.138 32 R CA 1.797 57.559 56.100 -0.564 0.000 1.123 32 R CB 0.040 30.265 30.300 -0.126 0.000 1.049 32 R HN -0.269 7.604 8.270 -0.535 0.075 0.503 33 A N -0.848 121.772 122.820 -0.334 0.000 2.093 33 A HA -0.222 4.105 4.320 -0.111 -0.073 0.222 33 A C 0.791 178.236 177.584 -0.233 0.000 1.162 33 A CA 2.465 54.377 52.037 -0.208 0.000 0.655 33 A CB -1.285 17.613 19.000 -0.171 0.000 0.805 33 A HN 0.373 8.328 8.150 -0.326 0.000 0.461 34 K N -2.544 117.607 120.400 -0.414 0.000 1.991 34 K HA -0.251 3.945 4.320 -0.206 0.000 0.212 34 K C 1.157 177.671 176.600 -0.144 0.000 1.049 34 K CA 2.111 58.201 56.287 -0.328 0.000 0.932 34 K CB -0.350 31.862 32.500 -0.481 0.000 0.717 34 K HN 0.010 7.857 8.250 -0.573 0.060 0.441 35 W N -4.093 117.188 121.300 -0.032 0.000 3.278 35 W HA 0.308 4.956 4.660 -0.019 0.000 0.308 35 W C 0.019 176.523 176.519 -0.024 0.000 1.253 35 W CA -1.832 55.499 57.345 -0.024 0.000 1.759 35 W CB -0.055 29.393 29.460 -0.020 0.000 1.093 35 W HN -0.362 7.262 8.180 -0.927 0.000 0.648 36 D N 0.000 120.560 120.400 0.267 0.000 0.000 36 D HA 0.000 4.777 4.640 0.229 0.000 0.000 36 D CA 0.000 54.124 54.000 0.207 0.000 0.000 36 D CB 0.000 40.931 40.800 0.219 0.000 0.000 36 D HN 0.000 8.181 8.370 -0.012 0.182 0.000