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 2uux_1_A DATA FIRST_RESID 21 DATA SEQUENCE AAEcTVPIGW SEPVKGLcKA RFTRYYcMGN ccKVYEGcYT GGYSRMGEcA DATA SEQUENCE RNcPG 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 21 A HA 0.000 nan 4.320 nan 0.000 0.244 21 A C 0.000 177.577 177.584 -0.012 0.000 1.274 21 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 21 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 22 A N 3.050 125.863 122.820 -0.012 0.000 2.341 22 A HA 0.697 5.016 4.320 -0.000 0.000 0.326 22 A C 0.087 177.661 177.584 -0.016 0.000 1.402 22 A CA 0.181 52.209 52.037 -0.014 0.000 0.957 22 A CB -0.094 18.898 19.000 -0.013 0.000 1.151 22 A HN 1.042 nan 8.150 nan 0.000 0.533 23 E N 0.535 120.724 120.200 -0.019 0.000 2.428 23 E HA 0.614 4.964 4.350 -0.000 0.000 0.259 23 E C -0.745 175.840 176.600 -0.025 0.000 0.930 23 E CA -0.962 55.424 56.400 -0.023 0.000 0.823 23 E CB 1.179 30.861 29.700 -0.030 0.000 1.403 23 E HN 0.398 nan 8.360 nan 0.000 0.415 24 c N 1.495 120.078 118.600 -0.028 0.000 2.255 24 c HA 0.521 5.091 4.570 -0.000 0.000 0.326 24 c C -0.341 173.730 174.090 -0.032 0.000 1.258 24 c CA -0.071 56.240 56.329 -0.030 0.000 1.676 24 c CB -0.835 41.666 42.510 -0.016 0.000 2.314 24 c HN 0.617 nan 8.230 nan 0.000 0.509 25 T N 5.654 120.186 114.554 -0.036 0.000 2.799 25 T HA 0.296 4.646 4.350 -0.000 0.000 0.286 25 T C 0.028 174.707 174.700 -0.034 0.000 0.973 25 T CA -0.266 61.818 62.100 -0.026 0.000 1.035 25 T CB 1.149 70.004 68.868 -0.023 0.000 0.932 25 T HN 0.586 nan 8.240 nan 0.000 0.469 26 V N 7.347 127.262 119.914 0.002 0.000 2.493 26 V HA 0.113 4.233 4.120 -0.000 0.000 0.292 26 V C -1.521 174.577 176.094 0.006 0.000 1.016 26 V CA -1.106 61.205 62.300 0.019 0.000 1.097 26 V CB -0.365 31.511 31.823 0.089 0.000 0.947 26 V HN 0.749 nan 8.190 nan 0.000 0.479 27 P HA 0.291 nan 4.420 nan 0.000 0.274 27 P C 0.115 177.493 177.300 0.130 0.000 1.256 27 P CA -0.684 62.392 63.100 -0.038 0.000 0.795 27 P CB 0.602 32.168 31.700 -0.224 0.000 1.038 28 I N 0.456 121.097 120.570 0.119 0.000 2.906 28 I HA -0.043 4.127 4.170 -0.000 0.000 0.301 28 I C 1.635 177.910 176.117 0.264 0.000 1.221 28 I CA 1.629 63.018 61.300 0.147 0.000 1.435 28 I CB -0.965 37.095 38.000 0.101 0.000 1.345 28 I HN 0.802 nan 8.210 nan 0.000 0.558 29 G N 4.285 113.204 108.800 0.199 0.000 2.159 29 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.256 29 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.256 29 G C -0.496 174.453 174.900 0.083 0.000 0.977 29 G CA -0.432 44.749 45.100 0.135 0.000 0.652 29 G HN 0.582 nan 8.290 nan 0.000 0.531 30 W N 0.362 121.665 121.300 0.005 0.000 2.719 30 W HA 0.781 5.441 4.660 0.000 0.000 0.352 30 W C 0.320 176.833 176.519 -0.010 0.000 1.085 30 W CA -0.491 56.855 57.345 0.001 0.000 1.187 30 W CB 1.783 31.249 29.460 0.011 0.000 1.417 30 W HN 0.146 nan 8.180 nan 0.000 0.557 31 S N 1.036 116.840 115.700 0.174 0.000 2.568 31 S HA 0.389 4.858 4.470 -0.000 0.000 0.302 31 S C -0.569 174.049 174.600 0.030 0.000 1.082 31 S CA -0.998 57.239 58.200 0.061 0.000 1.009 31 S CB 1.548 64.738 63.200 -0.017 0.000 1.069 31 S HN 0.260 nan 8.310 nan 0.000 0.500 32 E N 2.711 122.901 120.200 -0.017 0.000 2.404 32 E HA 0.191 4.540 4.350 -0.000 0.000 0.261 32 E C -2.138 174.306 176.600 -0.261 0.000 1.074 32 E CA -1.500 54.826 56.400 -0.124 0.000 0.917 32 E CB -0.227 29.448 29.700 -0.042 0.000 0.965 32 E HN 0.325 nan 8.360 nan 0.000 0.433 33 P HA 0.042 nan 4.420 nan 0.000 0.269 33 P C -0.364 176.864 177.300 -0.121 0.000 1.215 33 P CA -0.197 62.616 63.100 -0.478 0.000 0.780 33 P CB 0.503 31.608 31.700 -0.992 0.000 0.898 34 V N 3.242 123.138 119.914 -0.030 0.000 2.368 34 V HA 0.146 4.265 4.120 -0.000 0.000 0.266 34 V C 1.007 177.101 176.094 -0.001 0.000 1.045 34 V CA -0.454 61.846 62.300 -0.001 0.000 0.899 34 V CB 0.187 31.999 31.823 -0.019 0.000 1.006 34 V HN 0.518 nan 8.190 nan 0.000 0.470 35 K N 3.550 123.903 120.400 -0.078 0.000 2.382 35 K HA 0.388 4.708 4.320 -0.000 0.000 0.275 35 K C 0.709 177.180 176.600 -0.216 0.000 1.009 35 K CA 0.111 56.166 56.287 -0.385 0.000 0.970 35 K CB 0.675 32.884 32.500 -0.485 0.000 0.934 35 K HN 0.858 nan 8.250 nan 0.000 0.479 36 G N 2.416 111.089 108.800 -0.212 0.000 2.537 36 G HA2 0.274 4.234 3.960 -0.000 0.000 0.273 36 G HA3 0.274 4.234 3.960 -0.000 0.000 0.273 36 G C 0.054 174.896 174.900 -0.097 0.000 1.189 36 G CA -0.699 44.343 45.100 -0.096 0.000 0.881 36 G HN 0.648 nan 8.290 nan 0.000 0.535 37 L N 0.811 122.002 121.223 -0.053 0.000 2.851 37 L HA 0.199 4.538 4.340 -0.000 0.000 0.237 37 L C 1.083 177.936 176.870 -0.029 0.000 1.257 37 L CA -0.644 54.169 54.840 -0.045 0.000 1.061 37 L CB -0.665 41.374 42.059 -0.032 0.000 1.372 37 L HN 0.597 nan 8.230 nan 0.000 0.493 38 c N -1.815 116.773 118.600 -0.020 0.000 2.422 38 c HA 0.295 4.864 4.570 -0.000 0.000 0.364 38 c C 1.271 175.338 174.090 -0.038 0.000 1.251 38 c CA -0.878 55.448 56.329 -0.005 0.000 2.441 38 c CB 0.783 43.322 42.510 0.048 0.000 2.393 38 c HN 0.482 nan 8.230 nan 0.000 0.606 39 K N 1.379 121.755 120.400 -0.041 0.000 2.596 39 K HA 0.427 4.747 4.320 -0.000 0.000 0.211 39 K C 0.400 176.934 176.600 -0.109 0.000 1.046 39 K CA 0.141 56.390 56.287 -0.062 0.000 1.202 39 K CB 0.105 32.580 32.500 -0.042 0.000 0.925 39 K HN 0.773 nan 8.250 nan 0.000 0.486 40 A N 1.372 124.087 122.820 -0.173 0.000 2.337 40 A HA 0.590 4.909 4.320 -0.000 0.000 0.331 40 A C -0.918 176.376 177.584 -0.482 0.000 1.137 40 A CA -0.775 51.034 52.037 -0.380 0.000 0.807 40 A CB 0.975 19.643 19.000 -0.554 0.000 1.250 40 A HN 0.302 nan 8.150 nan 0.000 0.468 41 R N 1.210 121.379 120.500 -0.551 0.000 2.360 41 R HA 0.608 4.948 4.340 -0.000 0.000 0.318 41 R C -1.875 174.149 176.300 -0.460 0.000 0.950 41 R CA -0.231 55.653 56.100 -0.361 0.000 0.837 41 R CB 0.536 30.745 30.300 -0.152 0.000 1.165 41 R HN 0.572 nan 8.270 nan 0.000 0.458 42 F N 0.824 120.836 119.950 0.103 0.000 2.523 42 F HA 0.447 4.973 4.527 -0.001 0.000 0.329 42 F C 0.379 176.256 175.800 0.129 0.000 1.061 42 F CA -0.742 57.323 58.000 0.109 0.000 0.967 42 F CB 2.379 41.447 39.000 0.115 0.000 1.218 42 F HN 0.256 nan 8.300 nan 0.000 0.480 43 T N 3.709 118.440 114.554 0.296 0.000 2.756 43 T HA 0.559 4.909 4.350 -0.000 0.000 0.290 43 T C -0.303 174.474 174.700 0.128 0.000 0.985 43 T CA -0.826 61.370 62.100 0.161 0.000 0.955 43 T CB 0.591 69.526 68.868 0.112 0.000 0.930 43 T HN 0.233 nan 8.240 nan 0.000 0.451 44 R N 2.255 122.774 120.500 0.031 0.000 2.803 44 R HA 0.481 4.821 4.340 -0.000 0.000 0.276 44 R C -1.462 174.707 176.300 -0.218 0.000 0.978 44 R CA -0.869 55.198 56.100 -0.055 0.000 0.939 44 R CB 1.487 31.712 30.300 -0.125 0.000 1.179 44 R HN 0.618 nan 8.270 nan 0.000 0.472 45 Y N 1.140 121.372 120.300 -0.113 0.000 2.326 45 Y HA 0.386 4.936 4.550 -0.001 0.000 0.331 45 Y C -0.611 175.274 175.900 -0.024 0.000 0.962 45 Y CA -0.608 57.509 58.100 0.029 0.000 1.167 45 Y CB 1.553 40.047 38.460 0.056 0.000 1.148 45 Y HN 0.410 nan 8.280 nan 0.000 0.463 46 Y N 1.509 121.983 120.300 0.291 0.000 2.377 46 Y HA 0.373 4.922 4.550 -0.000 0.000 0.339 46 Y C 0.055 176.097 175.900 0.235 0.000 1.011 46 Y CA -1.038 57.215 58.100 0.255 0.000 1.093 46 Y CB 1.375 39.934 38.460 0.166 0.000 1.201 46 Y HN 0.585 nan 8.280 nan 0.000 0.455 47 c N 6.411 125.243 118.600 0.388 0.000 2.416 47 c HA 0.299 4.869 4.570 -0.000 0.000 0.355 47 c C 0.110 174.267 174.090 0.111 0.000 1.211 47 c CA -0.810 55.650 56.329 0.219 0.000 1.699 47 c CB -1.558 41.081 42.510 0.215 0.000 2.310 47 c HN 0.674 nan 8.230 nan 0.000 0.539 48 M N 6.559 126.119 119.600 -0.066 0.000 3.512 48 M HA 0.232 4.712 4.480 -0.000 0.000 0.231 48 M C 1.420 177.225 176.300 -0.825 0.000 1.345 48 M CA 0.737 55.816 55.300 -0.369 0.000 1.504 48 M CB -0.698 31.827 32.600 -0.125 0.000 1.074 48 M HN 1.153 nan 8.290 nan 0.000 0.615 49 G N 2.902 110.957 108.800 -1.241 0.000 4.148 49 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.221 49 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.221 49 G C 0.509 175.206 174.900 -0.340 0.000 1.373 49 G CA 0.817 45.368 45.100 -0.914 0.000 0.940 49 G HN 0.652 nan 8.290 nan 0.000 0.610 50 N N 0.025 118.561 118.700 -0.273 0.000 2.167 50 N HA 0.383 5.123 4.740 -0.000 0.000 0.234 50 N C 0.163 175.613 175.510 -0.101 0.000 1.312 50 N CA 0.894 53.860 53.050 -0.139 0.000 0.861 50 N CB -0.478 37.943 38.487 -0.109 0.000 1.217 50 N HN 1.608 nan 8.380 nan 0.000 0.504 51 c N -1.919 116.618 118.600 -0.105 0.000 3.239 51 c HA 0.743 5.313 4.570 -0.000 0.000 0.329 51 c C -0.355 173.732 174.090 -0.006 0.000 1.252 51 c CA -1.248 55.051 56.329 -0.049 0.000 1.323 51 c CB 0.792 43.273 42.510 -0.047 0.000 1.663 51 c HN 0.284 nan 8.230 nan 0.000 0.487 52 c N 2.205 120.831 118.600 0.043 0.000 2.369 52 c HA 0.762 5.332 4.570 -0.000 0.000 0.358 52 c C 0.174 174.358 174.090 0.157 0.000 1.274 52 c CA 0.095 56.504 56.329 0.133 0.000 1.935 52 c CB 0.108 42.704 42.510 0.143 0.000 2.431 52 c HN 0.978 nan 8.230 nan 0.000 0.545 53 K N 2.346 122.868 120.400 0.203 0.000 2.345 53 K HA 0.689 5.009 4.320 -0.000 0.000 0.255 53 K C -1.280 175.361 176.600 0.068 0.000 0.934 53 K CA -0.381 55.968 56.287 0.103 0.000 0.801 53 K CB 1.339 33.908 32.500 0.114 0.000 1.137 53 K HN 0.528 nan 8.250 nan 0.000 0.424 54 V N 4.579 124.361 119.914 -0.221 0.000 2.481 54 V HA 0.407 4.526 4.120 -0.000 0.000 0.286 54 V C -1.044 174.746 176.094 -0.507 0.000 1.042 54 V CA -0.495 61.529 62.300 -0.459 0.000 0.928 54 V CB 0.778 32.258 31.823 -0.572 0.000 0.986 54 V HN 0.657 nan 8.190 nan 0.000 0.462 55 Y N 1.988 122.131 120.300 -0.261 0.000 2.442 55 Y HA 0.543 5.093 4.550 -0.000 0.000 0.344 55 Y C 0.030 175.859 175.900 -0.119 0.000 0.976 55 Y CA -0.674 57.257 58.100 -0.281 0.000 1.040 55 Y CB 2.026 40.040 38.460 -0.743 0.000 1.228 55 Y HN 0.653 nan 8.280 nan 0.000 0.451 56 E N 2.123 122.434 120.200 0.186 0.000 2.210 56 E HA 0.717 5.067 4.350 -0.000 0.000 0.266 56 E C -0.357 176.501 176.600 0.429 0.000 0.883 56 E CA -0.494 56.065 56.400 0.265 0.000 0.761 56 E CB 1.781 31.547 29.700 0.110 0.000 1.156 56 E HN 0.905 nan 8.360 nan 0.000 0.412 57 G N 1.689 110.722 108.800 0.388 0.000 2.339 57 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.275 57 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.275 57 G C -1.140 173.815 174.900 0.092 0.000 1.323 57 G CA -0.363 44.838 45.100 0.168 0.000 0.927 57 G HN 0.618 nan 8.290 nan 0.000 0.486 58 c N 1.885 120.411 118.600 -0.123 0.000 2.756 58 c HA 0.697 5.267 4.570 -0.000 0.000 0.504 58 c C -0.502 173.563 174.090 -0.042 0.000 1.028 58 c CA -0.696 55.632 56.329 -0.002 0.000 1.167 58 c CB -3.106 39.371 42.510 -0.054 0.000 1.444 58 c HN 0.372 nan 8.230 nan 0.000 0.577 59 Y N 2.118 122.610 120.300 0.319 0.000 2.409 59 Y HA 0.613 5.163 4.550 -0.000 0.000 0.339 59 Y C 0.943 176.948 175.900 0.175 0.000 1.033 59 Y CA -0.321 57.921 58.100 0.238 0.000 1.094 59 Y CB 1.867 40.494 38.460 0.278 0.000 1.210 59 Y HN 0.527 nan 8.280 nan 0.000 0.456 60 T N -0.885 113.833 114.554 0.273 0.000 2.864 60 T HA 0.875 5.225 4.350 -0.000 0.000 0.289 60 T C 0.144 174.908 174.700 0.107 0.000 1.082 60 T CA -0.526 61.614 62.100 0.066 0.000 1.009 60 T CB 1.511 70.377 68.868 -0.003 0.000 1.234 60 T HN 1.327 nan 8.240 nan 0.000 0.526 61 G N -1.025 107.760 108.800 -0.024 0.000 2.796 61 G HA2 0.369 4.328 3.960 -0.000 0.000 0.571 61 G HA3 0.369 4.328 3.960 -0.000 0.000 0.571 61 G C 0.521 175.247 174.900 -0.290 0.000 1.370 61 G CA 0.164 45.242 45.100 -0.036 0.000 0.856 61 G HN 2.574 nan 8.290 nan 0.000 0.538 62 G N -1.068 107.513 108.800 -0.365 0.000 2.578 62 G HA2 0.128 4.088 3.960 -0.000 0.000 0.275 62 G HA3 0.128 4.088 3.960 -0.000 0.000 0.275 62 G C 0.013 174.534 174.900 -0.632 0.000 1.271 62 G CA 1.042 45.767 45.100 -0.625 0.000 0.941 62 G HN 1.914 nan 8.290 nan 0.000 0.564 63 Y N -0.243 119.933 120.300 -0.206 0.000 2.509 63 Y HA 0.547 5.097 4.550 -0.000 0.000 0.341 63 Y C 1.580 177.473 175.900 -0.012 0.000 1.038 63 Y CA 0.035 58.092 58.100 -0.073 0.000 1.089 63 Y CB 2.259 40.704 38.460 -0.026 0.000 1.241 63 Y HN 0.777 nan 8.280 nan 0.000 0.468 64 S N 0.568 116.365 115.700 0.162 0.000 2.496 64 S HA 0.251 4.721 4.470 -0.000 0.000 0.224 64 S C 0.353 175.064 174.600 0.184 0.000 0.996 64 S CA 0.120 58.404 58.200 0.140 0.000 0.927 64 S CB 0.027 63.271 63.200 0.073 0.000 0.774 64 S HN 0.642 nan 8.310 nan 0.000 0.524 65 R N -0.667 119.900 120.500 0.112 0.000 2.744 65 R HA 0.476 4.816 4.340 -0.000 0.000 0.279 65 R C 0.320 176.381 176.300 -0.397 0.000 0.977 65 R CA -0.758 55.297 56.100 -0.074 0.000 0.906 65 R CB 0.962 31.220 30.300 -0.071 0.000 1.197 65 R HN 0.076 nan 8.270 nan 0.000 0.463 66 M N 1.712 120.809 119.600 -0.839 0.000 2.108 66 M HA -0.048 4.432 4.480 -0.000 0.000 0.261 66 M C 1.691 177.715 176.300 -0.459 0.000 1.066 66 M CA 2.378 57.075 55.300 -1.005 0.000 1.107 66 M CB -0.745 31.339 32.600 -0.860 0.000 1.356 66 M HN 0.880 nan 8.290 nan 0.000 0.406 67 G N -0.773 107.842 108.800 -0.308 0.000 2.418 67 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.217 67 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.217 67 G C 1.416 176.178 174.900 -0.229 0.000 1.158 67 G CA 1.053 46.025 45.100 -0.213 0.000 0.771 67 G HN 0.621 nan 8.290 nan 0.000 0.545 68 E N -0.640 119.415 120.200 -0.242 0.000 2.077 68 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 68 E C 2.467 178.678 176.600 -0.648 0.000 0.989 68 E CA 0.988 57.197 56.400 -0.319 0.000 0.800 68 E CB -0.324 29.278 29.700 -0.162 0.000 0.746 68 E HN 0.419 nan 8.360 nan 0.000 0.452 69 c N 0.775 119.017 118.600 -0.598 0.000 2.429 69 c HA -0.040 4.530 4.570 -0.000 0.000 0.277 69 c C 2.919 176.800 174.090 -0.349 0.000 1.262 69 c CA 1.106 57.076 56.329 -0.598 0.000 1.733 69 c CB -0.941 41.485 42.510 -0.139 0.000 2.010 69 c HN 0.498 nan 8.230 nan 0.000 0.483 70 A N 0.256 122.923 122.820 -0.254 0.000 1.933 70 A HA -0.159 4.160 4.320 -0.000 0.000 0.218 70 A C 2.233 179.724 177.584 -0.156 0.000 1.175 70 A CA 1.514 53.452 52.037 -0.166 0.000 0.628 70 A CB -0.608 18.305 19.000 -0.145 0.000 0.814 70 A HN 0.758 nan 8.150 nan 0.000 0.444 71 R N -0.408 119.977 120.500 -0.192 0.000 2.307 71 R HA 0.070 4.410 4.340 -0.000 0.000 0.199 71 R C 0.180 176.398 176.300 -0.137 0.000 1.000 71 R CA 0.729 56.741 56.100 -0.146 0.000 1.023 71 R CB 0.025 30.241 30.300 -0.139 0.000 0.908 71 R HN 0.452 nan 8.270 nan 0.000 0.473 72 N N -0.763 117.823 118.700 -0.190 0.000 2.299 72 N HA 0.071 4.810 4.740 -0.000 0.000 0.246 72 N C -1.285 174.200 175.510 -0.043 0.000 1.254 72 N CA 0.009 52.990 53.050 -0.115 0.000 0.879 72 N CB 1.232 39.613 38.487 -0.177 0.000 1.214 72 N HN -0.006 nan 8.380 nan 0.000 0.510 73 c N 1.868 120.435 118.600 -0.056 0.000 2.481 73 c HA 0.449 5.019 4.570 -0.000 0.000 0.324 73 c C -2.314 171.758 174.090 -0.030 0.000 1.170 73 c CA -1.388 54.928 56.329 -0.021 0.000 1.361 73 c CB 0.869 43.363 42.510 -0.027 0.000 1.977 73 c HN 0.160 nan 8.230 nan 0.000 0.459 74 P HA 0.216 nan 4.420 nan 0.000 0.263 74 P C 0.210 177.490 177.300 -0.033 0.000 1.175 74 P CA 0.689 63.776 63.100 -0.021 0.000 0.761 74 P CB 0.435 32.126 31.700 -0.016 0.000 0.794 75 G N 0.000 108.782 108.800 -0.029 0.000 5.446 75 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 75 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 75 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925