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 1klr_14_A DATA FIRST_RESID 1 DATA SEQUENCE KTYQCQYCEF RSADSSNLKT HIKTKHSKEK 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 1 K HA 0.000 4.201 4.320 -0.199 0.000 0.191 1 K C 0.000 176.227 176.600 -0.622 0.000 0.988 1 K CA 0.000 56.121 56.287 -0.277 0.000 0.838 1 K CB 0.000 32.399 32.500 -0.168 0.000 1.064 2 T N 0.178 114.390 114.554 -0.570 0.000 2.934 2 T HA 0.215 4.209 4.350 -0.766 -0.104 0.283 2 T C -0.620 173.614 174.700 -0.776 0.000 1.005 2 T CA -0.868 60.830 62.100 -0.670 0.000 1.041 2 T CB 0.943 69.627 68.868 -0.306 0.000 1.042 2 T HN -0.563 7.458 8.240 -0.366 0.000 0.505 3 Y N 2.215 122.501 120.300 -0.024 0.000 2.536 3 Y HA 0.208 4.759 4.550 0.003 0.000 0.347 3 Y C -1.492 174.402 175.900 -0.009 0.000 1.000 3 Y CA -1.694 56.406 58.100 0.001 0.000 1.051 3 Y CB 2.768 41.248 38.460 0.032 0.000 1.259 3 Y HN 0.683 8.775 8.280 -0.314 0.000 0.468 4 Q N 0.764 120.659 119.800 0.158 0.000 2.416 4 Q HA 0.201 4.680 4.340 0.054 -0.107 0.279 4 Q C -1.288 174.802 176.000 0.150 0.000 1.101 4 Q CA -1.733 54.128 55.803 0.096 0.000 0.830 4 Q CB 3.269 32.033 28.738 0.043 0.000 1.402 4 Q HN 0.167 8.548 8.270 0.185 0.000 0.445 5 C N 1.809 121.211 119.300 0.170 0.000 2.365 5 C HA 0.270 4.871 4.460 0.236 0.000 0.374 5 C C -0.961 174.061 174.990 0.053 0.000 1.318 5 C CA -1.518 57.626 59.018 0.210 0.000 2.239 5 C CB 1.224 29.186 27.740 0.370 0.000 2.144 5 C HN 0.281 8.598 8.230 0.144 0.000 0.581 6 Q N 0.704 120.458 119.800 -0.078 0.000 2.280 6 Q HA 0.124 4.346 4.340 -0.195 0.000 0.244 6 Q C -0.045 175.655 176.000 -0.500 0.000 0.847 6 Q CA 1.332 56.932 55.803 -0.338 0.000 0.945 6 Q CB 1.224 29.651 28.738 -0.519 0.000 1.115 6 Q HN 0.340 8.610 8.270 -0.000 0.000 0.513 7 Y N -1.463 118.737 120.300 -0.168 0.000 2.314 7 Y HA -0.001 4.424 4.550 -0.209 0.000 0.294 7 Y C 0.614 176.424 175.900 -0.149 0.000 1.139 7 Y CA 0.736 58.638 58.100 -0.329 0.000 1.162 7 Y CB 1.210 39.059 38.460 -1.017 0.000 1.121 7 Y HN -0.404 7.769 8.280 -0.178 0.000 0.529 8 C N -1.520 117.865 119.300 0.140 0.000 3.018 8 C HA 0.444 5.008 4.460 0.173 0.000 0.393 8 C C -0.080 175.035 174.990 0.208 0.000 2.195 8 C CA -2.423 56.741 59.018 0.242 0.000 1.696 8 C CB 2.388 30.386 27.740 0.429 0.000 2.455 8 C HN -0.530 7.810 8.230 0.182 0.000 0.478 9 E N -0.672 119.647 120.200 0.199 0.000 2.462 9 E HA 0.043 4.452 4.350 0.099 0.000 0.255 9 E C -1.797 174.884 176.600 0.135 0.000 1.311 9 E CA -1.429 55.048 56.400 0.128 0.000 1.629 9 E CB -2.637 27.109 29.700 0.078 0.000 1.510 9 E HN 0.210 8.699 8.360 0.214 0.000 0.438 10 F N 3.050 123.021 119.950 0.035 0.000 2.334 10 F HA 0.076 4.562 4.527 -0.068 0.000 0.365 10 F C -1.424 174.325 175.800 -0.084 0.000 1.124 10 F CA -0.488 57.457 58.000 -0.091 0.000 1.166 10 F CB 1.059 39.822 39.000 -0.395 0.000 1.355 10 F HN -0.895 7.523 8.300 0.324 0.077 0.532 11 R N 9.061 129.305 120.500 -0.427 0.000 2.275 11 R HA 0.362 4.767 4.340 -0.170 -0.167 0.326 11 R C -1.129 174.869 176.300 -0.503 0.000 0.973 11 R CA -0.617 55.297 56.100 -0.310 0.000 0.854 11 R CB 1.587 31.790 30.300 -0.163 0.000 1.156 11 R HN -0.110 7.908 8.270 -0.420 0.000 0.487 12 S N 5.928 121.363 115.700 -0.442 0.000 2.751 12 S HA 0.447 4.704 4.470 -0.354 0.000 0.310 12 S C -1.880 172.665 174.600 -0.091 0.000 1.128 12 S CA -0.849 57.152 58.200 -0.331 0.000 0.931 12 S CB 3.595 66.561 63.200 -0.391 0.000 1.177 12 S HN 0.127 8.290 8.310 -0.244 0.000 0.530 13 A N -1.182 121.618 122.820 -0.032 0.000 2.793 13 A HA 0.281 4.572 4.320 -0.221 -0.104 0.301 13 A C -1.491 176.222 177.584 0.215 0.000 1.172 13 A CA -0.690 51.331 52.037 -0.027 0.000 0.973 13 A CB 0.225 19.172 19.000 -0.088 0.000 1.164 13 A HN 0.200 8.327 8.150 -0.038 0.000 0.542 14 D N -2.840 117.774 120.400 0.356 0.000 2.671 14 D HA 0.172 4.968 4.640 0.261 0.000 0.232 14 D C -1.116 175.308 176.300 0.206 0.000 1.114 14 D CA -0.639 53.529 54.000 0.279 0.000 0.858 14 D CB 2.770 43.681 40.800 0.185 0.000 1.544 14 D HN -0.550 7.956 8.370 0.364 0.082 0.471 15 S N 1.797 117.495 115.700 -0.003 0.000 2.730 15 S HA 0.283 4.629 4.470 -0.206 0.000 0.244 15 S C 0.677 175.234 174.600 -0.071 0.000 1.022 15 S CA -0.403 57.673 58.200 -0.207 0.000 1.014 15 S CB 0.665 63.563 63.200 -0.504 0.000 0.963 15 S HN 0.185 8.519 8.310 0.041 0.000 0.540 16 S N 1.219 116.922 115.700 0.004 0.000 2.564 16 S HA 0.209 4.678 4.470 -0.001 0.000 0.231 16 S C 0.341 174.966 174.600 0.042 0.000 1.067 16 S CA 1.550 59.759 58.200 0.015 0.000 0.908 16 S CB 1.735 64.947 63.200 0.021 0.000 0.809 16 S HN 0.099 8.708 8.310 0.039 -0.275 0.491 17 N N 1.450 120.198 118.700 0.080 0.000 2.276 17 N HA -0.006 4.774 4.740 0.068 0.000 0.212 17 N C -0.551 175.049 175.510 0.149 0.000 1.127 17 N CA 1.421 54.535 53.050 0.106 0.000 0.834 17 N CB 0.337 38.906 38.487 0.137 0.000 1.014 17 N HN -0.227 8.509 8.380 0.092 -0.300 0.491 18 L N -3.205 118.105 121.223 0.146 0.000 2.433 18 L HA 0.086 4.569 4.340 0.239 0.000 0.200 18 L C 0.598 177.554 176.870 0.143 0.000 1.059 18 L CA 1.950 56.910 54.840 0.199 0.000 0.835 18 L CB 0.899 43.080 42.059 0.204 0.000 1.076 18 L HN -0.316 7.882 8.230 0.098 0.090 0.481 19 K N -2.868 117.580 120.400 0.081 0.000 2.097 19 K HA -0.298 4.077 4.320 0.091 0.000 0.205 19 K C 1.943 178.564 176.600 0.036 0.000 1.050 19 K CA 3.234 59.558 56.287 0.062 0.000 0.938 19 K CB -0.845 31.672 32.500 0.027 0.000 0.718 19 K HN 0.012 8.296 8.250 0.056 0.000 0.442 20 T N 2.166 116.732 114.554 0.021 0.000 2.708 20 T HA -0.301 4.033 4.350 -0.027 0.000 0.266 20 T C 1.232 175.894 174.700 -0.063 0.000 1.037 20 T CA 4.448 66.538 62.100 -0.017 0.000 1.146 20 T CB -0.471 68.393 68.868 -0.006 0.000 0.865 20 T HN -0.452 7.804 8.240 0.034 0.004 0.435 21 H N 2.484 121.458 119.070 -0.159 0.000 2.267 21 H HA -0.331 4.013 4.556 -0.354 0.000 0.291 21 H C 2.151 177.341 175.328 -0.231 0.000 1.094 21 H CA 3.572 59.419 56.048 -0.335 0.000 1.227 21 H CB -0.332 29.015 29.762 -0.691 0.000 1.351 21 H HN -0.189 7.943 8.280 0.042 0.173 0.483 22 I N -0.894 119.576 120.570 -0.166 0.000 2.118 22 I HA -0.576 3.580 4.170 -0.023 0.000 0.241 22 I C 2.118 178.126 176.117 -0.182 0.000 1.070 22 I CA 4.242 65.502 61.300 -0.067 0.000 1.327 22 I CB -0.136 37.977 38.000 0.188 0.000 1.034 22 I HN -0.191 8.066 8.210 0.078 0.000 0.405 23 K N -0.809 119.519 120.400 -0.120 0.000 2.160 23 K HA -0.311 3.948 4.320 -0.101 0.000 0.206 23 K C 2.435 178.940 176.600 -0.159 0.000 1.047 23 K CA 3.143 59.361 56.287 -0.115 0.000 0.930 23 K CB -0.169 32.291 32.500 -0.067 0.000 0.720 23 K HN -0.351 7.858 8.250 -0.069 0.000 0.450 24 T N -2.905 111.519 114.554 -0.216 0.000 3.023 24 T HA 0.047 4.300 4.350 -0.161 0.000 0.249 24 T C 1.193 175.713 174.700 -0.300 0.000 1.050 24 T CA 2.017 63.989 62.100 -0.214 0.000 1.088 24 T CB 0.312 69.076 68.868 -0.173 0.000 0.946 24 T HN -0.247 7.817 8.240 -0.246 0.028 0.480 25 K N -1.547 118.553 120.400 -0.500 0.000 2.354 25 K HA 0.044 4.105 4.320 -0.433 0.000 0.194 25 K C 0.696 176.829 176.600 -0.778 0.000 1.045 25 K CA 1.358 57.246 56.287 -0.666 0.000 1.026 25 K CB 1.790 33.708 32.500 -0.969 0.000 0.866 25 K HN 0.009 7.911 8.250 -0.580 0.000 0.530 26 H N -3.157 115.697 119.070 -0.361 0.000 2.381 26 H HA 0.228 4.591 4.556 -0.322 0.000 0.252 26 H C 0.232 175.342 175.328 -0.363 0.000 0.920 26 H CA 0.712 56.512 56.048 -0.414 0.000 1.100 26 H CB 2.917 32.242 29.762 -0.728 0.000 1.435 26 H HN 0.028 8.029 8.280 -0.465 0.000 0.454 27 S N 0.290 115.864 115.700 -0.210 0.000 2.766 27 S HA 0.271 4.653 4.470 -0.147 0.000 0.307 27 S C -0.489 174.039 174.600 -0.121 0.000 1.121 27 S CA -0.526 57.578 58.200 -0.159 0.000 0.980 27 S CB 2.000 65.112 63.200 -0.146 0.000 1.159 27 S HN -0.364 7.815 8.310 -0.218 0.000 0.546 28 K N 0.077 120.425 120.400 -0.088 0.000 2.682 28 K HA 0.288 4.562 4.320 -0.077 0.000 0.189 28 K C -1.183 175.385 176.600 -0.053 0.000 1.062 28 K CA -0.385 55.860 56.287 -0.069 0.000 0.997 28 K CB -1.514 30.951 32.500 -0.057 0.000 1.405 28 K HN 0.337 8.539 8.250 -0.080 0.000 0.588 29 E N 0.656 120.823 120.200 -0.055 0.000 2.330 29 E HA -0.017 4.314 4.350 -0.032 0.000 0.200 29 E C -0.180 176.398 176.600 -0.036 0.000 0.922 29 E CA -0.132 56.245 56.400 -0.038 0.000 0.935 29 E CB 0.965 30.645 29.700 -0.033 0.000 0.917 29 E HN -0.029 8.290 8.360 -0.068 0.000 0.491 30 K N 0.000 120.373 120.400 -0.045 0.000 2.780 30 K HA 0.000 4.295 4.320 -0.041 0.000 0.191 30 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 30 K CB 0.000 32.472 32.500 -0.047 0.000 1.064 30 K HN 0.000 8.216 8.250 -0.056 0.000 0.543