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 1i2v_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKLIGScVWG AVNYTSDcNG EcLLRGYKGG HcGSFANVNc WcET 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 D HA 0.000 4.621 4.640 -0.031 0.000 0.175 1 D C 0.000 176.303 176.300 0.005 0.000 2.045 1 D CA 0.000 54.007 54.000 0.011 0.000 0.868 1 D CB 0.000 40.834 40.800 0.058 0.000 0.688 2 K N 1.036 121.381 120.400 -0.091 0.000 2.626 2 K HA 0.388 4.635 4.320 -0.122 0.000 0.223 2 K C -0.720 175.771 176.600 -0.181 0.000 0.992 2 K CA -1.507 54.617 56.287 -0.271 0.000 1.024 2 K CB 0.910 32.841 32.500 -0.949 0.000 1.225 2 K HN 0.307 8.501 8.250 -0.092 0.000 0.498 3 L N 3.576 124.746 121.223 -0.087 0.000 2.483 3 L HA -0.251 3.757 4.340 -0.552 0.000 0.277 3 L C -0.137 176.579 176.870 -0.255 0.000 1.248 3 L CA 1.379 55.974 54.840 -0.410 0.000 0.825 3 L CB 0.912 42.558 42.059 -0.688 0.000 1.096 3 L HN 0.625 8.864 8.230 0.015 0.000 0.512 4 I N -4.762 115.612 120.570 -0.328 0.000 4.399 4 I HA 0.289 4.413 4.170 -0.076 0.000 0.301 4 I C -0.484 175.505 176.117 -0.213 0.000 1.198 4 I CA -0.658 60.539 61.300 -0.172 0.000 1.315 4 I CB 2.645 40.574 38.000 -0.118 0.000 1.452 4 I HN -0.418 7.474 8.210 -0.530 0.000 0.457 5 G N -0.884 107.736 108.800 -0.299 0.000 2.392 5 G HA2 0.052 3.877 3.960 -0.224 0.000 0.260 5 G HA3 0.052 3.996 3.960 -0.202 -0.105 0.260 5 G C -2.056 172.691 174.900 -0.255 0.000 1.226 5 G CA 0.044 44.997 45.100 -0.245 0.000 0.913 5 G HN -0.891 7.161 8.290 -0.397 0.000 0.483 6 S N -0.547 115.052 115.700 -0.167 0.000 2.730 6 S HA 0.781 5.437 4.470 -0.114 -0.254 0.284 6 S C -0.997 173.554 174.600 -0.081 0.000 1.153 6 S CA -1.241 56.901 58.200 -0.098 0.000 0.995 6 S CB 2.293 65.475 63.200 -0.030 0.000 1.058 6 S HN 0.048 8.165 8.310 -0.144 0.107 0.552 7 c N 2.091 120.691 118.600 0.001 0.000 3.151 7 c HA 0.280 4.839 4.570 -0.019 0.000 0.249 7 c C -2.146 172.021 174.090 0.129 0.000 2.249 7 c CA -0.627 55.726 56.329 0.039 0.000 1.517 7 c CB -0.903 41.633 42.510 0.043 0.000 2.989 7 c HN 0.790 8.932 8.230 0.021 0.100 0.476 8 V N 0.383 120.392 119.914 0.158 0.000 2.448 8 V HA 0.263 4.466 4.120 0.138 0.000 0.295 8 V C -0.793 175.297 176.094 -0.007 0.000 1.025 8 V CA -1.156 61.210 62.300 0.111 0.000 0.859 8 V CB 2.511 34.370 31.823 0.060 0.000 0.988 8 V HN -0.485 7.819 8.190 0.189 0.000 0.431 9 W N 8.994 130.266 121.300 -0.046 0.000 1.564 9 W HA -0.185 4.079 4.660 -0.661 0.000 0.480 9 W C -0.548 175.814 176.519 -0.262 0.000 0.699 9 W CA 0.804 57.986 57.345 -0.271 0.000 1.985 9 W CB -0.621 28.770 29.460 -0.114 0.000 1.738 9 W HN 0.601 8.936 8.180 0.258 0.000 0.218 10 G N 0.995 109.675 108.800 -0.199 0.000 2.491 10 G HA2 -0.190 3.706 3.960 -0.106 0.000 0.232 10 G HA3 -0.190 3.774 3.960 0.007 0.000 0.232 10 G C -2.056 172.795 174.900 -0.081 0.000 1.609 10 G CA -0.134 44.914 45.100 -0.086 0.000 0.880 10 G HN -0.042 7.891 8.290 -0.505 0.054 0.515 11 A N -0.462 122.282 122.820 -0.127 0.000 2.581 11 A HA 0.342 4.643 4.320 -0.031 0.000 0.290 11 A C -1.657 175.911 177.584 -0.026 0.000 1.119 11 A CA -0.429 51.581 52.037 -0.045 0.000 0.670 11 A CB 1.769 20.764 19.000 -0.009 0.000 1.280 11 A HN -0.179 7.820 8.150 -0.250 0.000 0.425 12 V N -0.628 119.282 119.914 -0.008 0.000 3.336 12 V HA -0.009 4.110 4.120 -0.002 0.000 0.304 12 V C 0.074 176.171 176.094 0.005 0.000 1.073 12 V CA -0.185 62.114 62.300 -0.003 0.000 1.074 12 V CB 0.619 32.435 31.823 -0.012 0.000 1.161 12 V HN 0.226 8.410 8.190 -0.009 0.000 0.460 13 N N -4.563 114.131 118.700 -0.010 0.000 2.686 13 N HA -0.485 4.226 4.740 -0.048 0.000 0.249 13 N C -0.844 174.639 175.510 -0.045 0.000 1.082 13 N CA 0.907 53.932 53.050 -0.041 0.000 0.725 13 N CB -2.096 36.351 38.487 -0.067 0.000 1.009 13 N HN 0.234 8.607 8.380 -0.012 0.000 0.545 14 Y N 0.899 121.110 120.300 -0.148 0.000 2.811 14 Y HA -0.260 4.168 4.550 -0.203 0.000 0.334 14 Y C 0.067 175.846 175.900 -0.202 0.000 1.247 14 Y CA 1.471 59.446 58.100 -0.208 0.000 1.526 14 Y CB 0.324 38.617 38.460 -0.277 0.000 1.284 14 Y HN -0.396 7.895 8.280 0.092 0.044 0.586 15 T N 8.351 122.338 114.554 -0.945 0.000 3.065 15 T HA -0.040 4.011 4.350 -0.498 0.000 0.234 15 T C 0.585 174.639 174.700 -1.076 0.000 1.017 15 T CA 0.880 62.525 62.100 -0.759 0.000 1.292 15 T CB 0.458 69.059 68.868 -0.445 0.000 1.005 15 T HN 0.076 7.817 8.240 -0.831 0.000 0.423 16 S N -3.610 111.366 115.700 -1.207 0.000 1.630 16 S HA -0.244 3.965 4.470 -0.435 0.000 0.242 16 S C -1.983 172.473 174.600 -0.241 0.000 0.845 16 S CA 2.320 60.107 58.200 -0.688 0.000 1.337 16 S CB -0.561 62.334 63.200 -0.508 0.000 1.633 16 S HN 0.445 8.130 8.310 -1.041 0.000 0.521 17 D N -1.920 118.332 120.400 -0.247 0.000 2.552 17 D HA 0.091 4.694 4.640 -0.061 0.000 0.285 17 D C 0.102 176.336 176.300 -0.111 0.000 1.206 17 D CA -1.345 52.587 54.000 -0.114 0.000 0.826 17 D CB 0.550 41.302 40.800 -0.080 0.000 1.179 17 D HN -0.873 7.165 8.370 -0.349 0.123 0.508 18 c N 2.847 121.387 118.600 -0.100 0.000 2.336 18 c HA -0.506 3.996 4.570 -0.114 0.000 0.278 18 c C 0.956 175.019 174.090 -0.044 0.000 1.172 18 c CA 3.847 60.129 56.329 -0.079 0.000 1.779 18 c CB -0.289 42.199 42.510 -0.037 0.000 1.986 18 c HN 0.529 8.703 8.230 -0.093 0.000 0.430 19 N N -0.484 118.208 118.700 -0.014 0.000 2.182 19 N HA -0.415 4.334 4.740 0.015 0.000 0.192 19 N C 1.859 177.365 175.510 -0.007 0.000 1.007 19 N CA 3.476 56.529 53.050 0.005 0.000 0.873 19 N CB -0.492 38.006 38.487 0.018 0.000 0.998 19 N HN 0.530 8.909 8.380 -0.002 0.000 0.436 20 G N -0.867 107.916 108.800 -0.028 0.000 2.464 20 G HA2 -0.313 3.630 3.960 -0.028 0.000 0.214 20 G HA3 -0.313 3.866 3.960 -0.050 -0.249 0.214 20 G C 1.123 175.993 174.900 -0.049 0.000 1.218 20 G CA 1.744 46.820 45.100 -0.039 0.000 0.794 20 G HN -0.466 7.643 8.290 -0.035 0.160 0.542 21 E N 1.928 122.087 120.200 -0.069 0.000 2.160 21 E HA -0.311 3.992 4.350 -0.079 0.000 0.195 21 E C 2.034 178.619 176.600 -0.025 0.000 0.991 21 E CA 3.150 59.508 56.400 -0.070 0.000 0.810 21 E CB -0.240 29.399 29.700 -0.102 0.000 0.742 21 E HN 0.277 8.521 8.360 -0.085 0.065 0.466 22 c N -1.216 117.392 118.600 0.014 0.000 2.466 22 c HA -0.155 4.577 4.570 0.271 0.000 0.278 22 c C 2.375 176.488 174.090 0.037 0.000 1.288 22 c CA 4.526 60.927 56.329 0.121 0.000 1.722 22 c CB -1.213 41.365 42.510 0.113 0.000 2.017 22 c HN 0.545 8.740 8.230 -0.010 0.030 0.488 23 L N 0.217 121.440 121.223 -0.001 0.000 2.141 23 L HA -0.253 4.077 4.340 -0.016 0.000 0.209 23 L C 3.377 180.201 176.870 -0.077 0.000 1.094 23 L CA 2.935 57.758 54.840 -0.028 0.000 0.763 23 L CB -0.159 41.890 42.059 -0.018 0.000 0.908 23 L HN 0.280 8.314 8.230 -0.000 0.196 0.437 24 L N -0.617 120.555 121.223 -0.084 0.000 2.191 24 L HA -0.300 3.988 4.340 -0.087 0.000 0.212 24 L C 1.128 177.895 176.870 -0.172 0.000 1.103 24 L CA 2.682 57.459 54.840 -0.105 0.000 0.769 24 L CB -0.055 41.951 42.059 -0.088 0.000 0.908 24 L HN 0.410 8.387 8.230 -0.064 0.215 0.438 25 R N -3.558 116.780 120.500 -0.270 0.000 2.334 25 R HA 0.059 4.156 4.340 -0.405 0.000 0.216 25 R C -0.020 175.913 176.300 -0.612 0.000 0.905 25 R CA -0.550 55.220 56.100 -0.551 0.000 1.064 25 R CB 0.366 30.047 30.300 -1.031 0.000 1.046 25 R HN -0.744 7.245 8.270 -0.207 0.157 0.508 26 G N -1.990 106.617 108.800 -0.322 0.000 2.148 26 G HA2 -0.345 3.556 3.960 -0.099 0.000 0.254 26 G HA3 -0.345 3.511 3.960 -0.172 0.000 0.254 26 G C 0.230 175.085 174.900 -0.076 0.000 0.981 26 G CA 0.491 45.486 45.100 -0.175 0.000 0.670 26 G HN -0.419 7.507 8.290 -0.229 0.227 0.528 27 Y N 0.195 120.484 120.300 -0.017 0.000 2.260 27 Y HA -0.116 4.430 4.550 -0.006 0.000 0.339 27 Y C -0.407 175.488 175.900 -0.009 0.000 1.317 27 Y CA -2.576 55.517 58.100 -0.013 0.000 1.514 27 Y CB 1.150 39.597 38.460 -0.021 0.000 1.382 27 Y HN -0.100 7.929 8.280 -0.198 0.132 0.581 28 K N -0.907 119.605 120.400 0.186 0.000 2.098 28 K HA 0.048 4.418 4.320 0.083 0.000 0.257 28 K C 0.493 177.139 176.600 0.077 0.000 0.999 28 K CA -0.757 55.588 56.287 0.097 0.000 0.924 28 K CB 0.566 33.110 32.500 0.072 0.000 1.028 28 K HN 0.237 8.604 8.250 0.196 0.000 0.466 29 G N 0.774 109.612 108.800 0.063 0.000 2.349 29 G HA2 -0.282 3.874 3.960 0.050 0.000 0.279 29 G HA3 -0.282 3.717 3.960 0.064 0.000 0.279 29 G C -0.151 174.782 174.900 0.055 0.000 0.739 29 G CA 0.563 45.699 45.100 0.059 0.000 1.132 29 G HN 0.310 8.636 8.290 0.059 0.000 0.306 30 G N 2.260 111.068 108.800 0.014 0.000 2.535 30 G HA2 0.388 4.303 3.960 -0.191 0.000 0.282 30 G HA3 0.388 4.322 3.960 -0.119 -0.046 0.282 30 G C -1.357 173.518 174.900 -0.041 0.000 1.350 30 G CA -1.147 43.889 45.100 -0.106 0.000 1.039 30 G HN -0.209 8.095 8.290 0.023 0.000 0.509 31 H N -4.791 114.328 119.070 0.081 0.000 2.932 31 H HA 0.341 4.935 4.556 0.062 0.000 0.307 31 H C -2.093 173.308 175.328 0.122 0.000 1.391 31 H CA -1.360 54.738 56.048 0.083 0.000 1.130 31 H CB 1.052 30.860 29.762 0.076 0.000 1.836 31 H HN 0.647 8.595 8.280 -0.552 0.000 0.522 32 c N -0.325 118.472 118.600 0.329 0.000 2.398 32 c HA 0.058 4.783 4.570 0.259 0.000 0.364 32 c C 0.736 175.052 174.090 0.376 0.000 1.219 32 c CA -0.059 56.441 56.329 0.285 0.000 2.312 32 c CB 1.518 44.133 42.510 0.174 0.000 2.428 32 c HN 0.476 8.883 8.230 0.296 0.000 0.564 33 G N 1.458 110.489 108.800 0.385 0.000 2.341 33 G HA2 -0.266 3.863 3.960 0.282 0.000 0.231 33 G HA3 -0.266 3.852 3.960 0.264 0.000 0.231 33 G C -0.112 174.884 174.900 0.160 0.000 1.206 33 G CA 0.737 46.008 45.100 0.285 0.000 0.865 33 G HN 0.350 8.879 8.290 0.399 0.000 0.515 34 S N 3.112 118.873 115.700 0.101 0.000 2.371 34 S HA -0.184 4.320 4.470 0.057 0.000 0.221 34 S C 0.964 175.661 174.600 0.162 0.000 1.036 34 S CA 1.991 60.238 58.200 0.077 0.000 0.965 34 S CB 0.684 63.891 63.200 0.012 0.000 0.845 34 S HN 0.435 8.791 8.310 0.077 0.000 0.475 35 F N 0.236 120.182 119.950 -0.007 0.000 2.908 35 F HA 0.272 4.803 4.527 0.007 0.000 0.328 35 F C -1.609 174.203 175.800 0.019 0.000 1.211 35 F CA -0.147 57.853 58.000 0.000 0.000 1.291 35 F CB 0.317 39.306 39.000 -0.019 0.000 0.962 35 F HN -0.531 7.887 8.300 0.196 0.000 0.505 36 A N -0.052 122.741 122.820 -0.046 0.000 3.224 36 A HA 0.116 4.345 4.320 -0.151 0.000 0.198 36 A C -1.708 175.899 177.584 0.039 0.000 1.080 36 A CA -0.310 51.704 52.037 -0.038 0.000 1.184 36 A CB -0.479 18.553 19.000 0.053 0.000 1.277 36 A HN -0.243 7.851 8.150 0.027 0.072 0.680 37 N N 0.381 119.086 118.700 0.010 0.000 2.328 37 N HA -0.325 4.474 4.740 0.098 0.000 0.290 37 N C -1.227 174.320 175.510 0.062 0.000 1.355 37 N CA 0.978 54.062 53.050 0.056 0.000 1.009 37 N CB -1.415 37.091 38.487 0.031 0.000 1.426 37 N HN 0.079 8.427 8.380 -0.053 0.000 0.488 38 V N -0.495 119.477 119.914 0.096 0.000 3.320 38 V HA -0.055 4.107 4.120 0.071 0.000 0.212 38 V C -2.148 173.992 176.094 0.077 0.000 1.635 38 V CA 1.131 63.478 62.300 0.079 0.000 1.018 38 V CB 1.700 33.560 31.823 0.062 0.000 1.035 38 V HN 0.062 8.331 8.190 0.133 0.000 0.480 39 N N -1.366 117.410 118.700 0.127 0.000 2.335 39 N HA 0.337 5.042 4.740 -0.058 0.000 0.304 39 N C -2.330 173.210 175.510 0.049 0.000 1.135 39 N CA -0.793 52.277 53.050 0.033 0.000 0.817 39 N CB 3.629 42.136 38.487 0.033 0.000 1.294 39 N HN -0.737 7.758 8.380 0.193 0.000 0.497 40 c N 0.068 118.533 118.600 -0.224 0.000 2.399 40 c HA 0.433 5.188 4.570 0.154 -0.093 0.348 40 c C -1.557 172.209 174.090 -0.541 0.000 1.183 40 c CA -0.032 56.212 56.329 -0.141 0.000 2.023 40 c CB 2.217 44.648 42.510 -0.132 0.000 2.361 40 c HN 0.349 8.382 8.230 -0.327 0.000 0.521 41 W N 0.014 121.219 121.300 -0.158 0.000 3.083 41 W HA 0.310 4.875 4.660 -0.159 0.000 0.333 41 W C -1.856 174.440 176.519 -0.371 0.000 1.217 41 W CA -1.471 55.745 57.345 -0.215 0.000 1.170 41 W CB 3.052 32.422 29.460 -0.150 0.000 1.437 41 W HN 0.809 9.033 8.180 0.073 0.000 0.557 42 c N -0.825 117.716 118.600 -0.098 0.000 2.362 42 c HA 0.339 4.795 4.570 -0.190 0.000 0.363 42 c C 0.756 174.746 174.090 -0.166 0.000 1.220 42 c CA -0.691 55.522 56.329 -0.193 0.000 2.379 42 c CB 2.241 44.566 42.510 -0.308 0.000 2.351 42 c HN 0.671 8.747 8.230 -0.047 0.126 0.582 43 E N 2.206 122.345 120.200 -0.101 0.000 2.341 43 E HA 0.086 4.466 4.350 0.050 0.000 0.279 43 E C -1.002 175.593 176.600 -0.009 0.000 1.395 43 E CA -0.521 55.883 56.400 0.007 0.000 1.648 43 E CB -0.817 28.936 29.700 0.088 0.000 1.524 43 E HN 0.295 8.610 8.360 -0.076 0.000 0.462 44 T N 0.000 114.512 114.554 -0.069 0.000 0.000 44 T HA 0.000 4.338 4.350 -0.020 0.000 0.000 44 T CA 0.000 62.063 62.100 -0.062 0.000 0.000 44 T CB 0.000 68.769 68.868 -0.166 0.000 0.000 44 T HN 0.000 8.088 8.240 -0.107 0.088 0.000