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 1ct2_1_I DATA FIRST_RESID 6 DATA SEQUENCE VDcSEYPKPA cTTEYRPLcG SDNKTYGNKc NFcNAVVESN GTLTLSHFGK DATA SEQUENCE c 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.147 176.094 0.089 0.000 1.182 6 V CA 0.000 62.367 62.300 0.112 0.000 1.235 6 V CB 0.000 31.854 31.823 0.051 0.000 1.184 7 D N 3.337 123.792 120.400 0.092 0.000 2.308 7 D HA 0.503 5.143 4.640 -0.000 0.000 0.242 7 D C 0.255 176.618 176.300 0.106 0.000 1.059 7 D CA -0.253 53.800 54.000 0.088 0.000 0.830 7 D CB 1.835 42.684 40.800 0.083 0.000 1.161 7 D HN 0.529 nan 8.370 nan 0.000 0.494 8 c N 2.951 121.593 118.600 0.071 0.000 2.668 8 c HA 0.153 4.722 4.570 -0.000 0.000 0.301 8 c C 2.154 176.360 174.090 0.194 0.000 1.351 8 c CA 0.125 56.490 56.329 0.062 0.000 1.757 8 c CB -1.760 40.658 42.510 -0.153 0.000 2.179 8 c HN 0.760 nan 8.230 nan 0.000 0.586 9 S N 1.310 117.101 115.700 0.153 0.000 2.399 9 S HA -0.203 4.267 4.470 -0.000 0.000 0.231 9 S C 1.460 176.131 174.600 0.118 0.000 1.022 9 S CA 1.353 59.619 58.200 0.109 0.000 0.983 9 S CB -0.426 62.815 63.200 0.067 0.000 0.803 9 S HN 0.767 nan 8.310 nan 0.000 0.480 10 E N -0.312 119.979 120.200 0.152 0.000 2.485 10 E HA 0.089 4.439 4.350 -0.000 0.000 0.194 10 E C -0.842 175.657 176.600 -0.169 0.000 1.098 10 E CA -0.185 56.213 56.400 -0.005 0.000 0.878 10 E CB 0.101 29.765 29.700 -0.059 0.000 0.939 10 E HN 0.635 nan 8.360 nan 0.000 0.503 11 Y N 0.436 120.729 120.300 -0.012 0.000 2.534 11 Y HA 0.381 4.931 4.550 -0.001 0.000 0.329 11 Y C -1.776 174.108 175.900 -0.027 0.000 1.154 11 Y CA -2.530 55.557 58.100 -0.022 0.000 1.192 11 Y CB 0.686 39.124 38.460 -0.036 0.000 1.275 11 Y HN 0.037 nan 8.280 nan 0.000 0.491 12 P HA 0.376 nan 4.420 nan 0.000 0.280 12 P C -1.668 175.619 177.300 -0.022 0.000 1.272 12 P CA -0.813 62.373 63.100 0.143 0.000 0.819 12 P CB 1.449 33.203 31.700 0.091 0.000 1.122 13 K N 0.832 121.232 120.400 0.000 0.000 2.324 13 K HA 0.337 4.656 4.320 -0.000 0.000 0.253 13 K C -1.685 174.919 176.600 0.006 0.000 0.932 13 K CA -1.627 54.612 56.287 -0.079 0.000 0.799 13 K CB 1.884 34.276 32.500 -0.180 0.000 1.154 13 K HN 0.279 nan 8.250 nan 0.000 0.425 14 P HA -0.055 nan 4.420 nan 0.000 0.226 14 P C -0.535 176.778 177.300 0.021 0.000 1.153 14 P CA 0.639 63.744 63.100 0.008 0.000 0.777 14 P CB 0.443 32.141 31.700 -0.003 0.000 0.794 15 A N -1.365 121.469 122.820 0.024 0.000 2.594 15 A HA 0.604 4.924 4.320 -0.000 0.000 0.295 15 A C -1.329 176.288 177.584 0.055 0.000 1.071 15 A CA -0.457 51.602 52.037 0.037 0.000 0.685 15 A CB 0.973 19.987 19.000 0.025 0.000 1.285 15 A HN 0.093 nan 8.150 nan 0.000 0.405 16 c N 1.037 119.678 118.600 0.069 0.000 2.634 16 c HA 0.824 5.394 4.570 -0.000 0.000 0.313 16 c C 0.915 175.049 174.090 0.073 0.000 1.198 16 c CA -0.094 56.288 56.329 0.089 0.000 1.605 16 c CB 1.560 44.139 42.510 0.116 0.000 2.196 16 c HN 1.080 nan 8.230 nan 0.000 0.486 17 T N -0.666 113.932 114.554 0.073 0.000 2.766 17 T HA 0.340 4.690 4.350 -0.000 0.000 0.295 17 T C 0.585 175.330 174.700 0.076 0.000 1.024 17 T CA -0.010 62.128 62.100 0.064 0.000 1.018 17 T CB 0.379 69.282 68.868 0.058 0.000 1.002 17 T HN 0.820 nan 8.240 nan 0.000 0.532 18 T N -1.654 112.943 114.554 0.071 0.000 3.275 18 T HA 0.243 4.593 4.350 -0.000 0.000 0.265 18 T C 0.298 175.058 174.700 0.099 0.000 0.978 18 T CA -0.885 61.266 62.100 0.084 0.000 0.923 18 T CB -0.286 68.623 68.868 0.068 0.000 1.126 18 T HN 0.812 nan 8.240 nan 0.000 0.538 19 E N 1.300 121.561 120.200 0.101 0.000 2.349 19 E HA 0.144 4.494 4.350 -0.000 0.000 0.262 19 E C -1.362 175.342 176.600 0.174 0.000 1.088 19 E CA -0.867 55.603 56.400 0.116 0.000 0.899 19 E CB 0.973 30.723 29.700 0.083 0.000 1.044 19 E HN 0.384 nan 8.360 nan 0.000 0.420 20 Y N 1.787 122.109 120.300 0.036 0.000 2.369 20 Y HA 0.380 4.929 4.550 -0.001 0.000 0.337 20 Y C -0.562 175.362 175.900 0.040 0.000 0.961 20 Y CA -0.704 57.419 58.100 0.038 0.000 1.186 20 Y CB 0.812 39.289 38.460 0.029 0.000 1.139 20 Y HN 0.495 nan 8.280 nan 0.000 0.494 21 R N 7.364 127.674 120.500 -0.317 0.000 2.855 21 R HA 0.234 4.573 4.340 -0.000 0.000 0.261 21 R C -2.924 173.180 176.300 -0.328 0.000 1.826 21 R CA -1.737 54.206 56.100 -0.262 0.000 1.435 21 R CB 0.997 31.246 30.300 -0.085 0.000 1.383 21 R HN 0.459 nan 8.270 nan 0.000 0.583 22 P HA 0.094 nan 4.420 nan 0.000 0.269 22 P C -0.524 176.680 177.300 -0.159 0.000 1.209 22 P CA 0.099 62.969 63.100 -0.383 0.000 0.776 22 P CB 1.259 32.682 31.700 -0.461 0.000 0.876 23 L N 1.441 122.586 121.223 -0.129 0.000 2.388 23 L HA 0.465 4.804 4.340 -0.000 0.000 0.264 23 L C -0.087 176.664 176.870 -0.198 0.000 0.998 23 L CA -0.984 53.724 54.840 -0.221 0.000 0.817 23 L CB 2.437 44.263 42.059 -0.389 0.000 1.338 23 L HN 0.427 nan 8.230 nan 0.000 0.414 24 c N 2.014 120.385 118.600 -0.382 0.000 2.264 24 c HA 0.761 5.330 4.570 -0.000 0.000 0.324 24 c C 0.829 174.771 174.090 -0.247 0.000 1.267 24 c CA -0.420 55.695 56.329 -0.357 0.000 1.618 24 c CB -0.203 41.817 42.510 -0.816 0.000 2.278 24 c HN 0.899 nan 8.230 nan 0.000 0.499 25 G N 3.576 112.429 108.800 0.089 0.000 2.562 25 G HA2 0.375 4.335 3.960 -0.000 0.000 0.275 25 G HA3 0.375 4.335 3.960 -0.000 0.000 0.275 25 G C 0.897 175.857 174.900 0.100 0.000 1.196 25 G CA 0.273 45.508 45.100 0.225 0.000 0.908 25 G HN 1.164 nan 8.290 nan 0.000 0.524 26 S N -0.792 114.968 115.700 0.099 0.000 2.547 26 S HA -0.102 4.367 4.470 -0.000 0.000 0.235 26 S C 1.146 175.782 174.600 0.060 0.000 0.980 26 S CA 1.210 59.442 58.200 0.054 0.000 0.941 26 S CB -0.033 63.191 63.200 0.040 0.000 0.763 26 S HN 0.649 nan 8.310 nan 0.000 0.532 27 D N 0.926 121.383 120.400 0.095 0.000 2.325 27 D HA 0.090 4.730 4.640 -0.000 0.000 0.225 27 D C 0.243 176.577 176.300 0.056 0.000 1.096 27 D CA -0.281 53.766 54.000 0.077 0.000 0.844 27 D CB -0.914 39.949 40.800 0.105 0.000 0.925 27 D HN 0.252 nan 8.370 nan 0.000 0.513 28 N N -0.174 118.556 118.700 0.050 0.000 2.828 28 N HA -0.219 4.521 4.740 -0.000 0.000 0.248 28 N C -0.177 175.329 175.510 -0.005 0.000 1.044 28 N CA 0.832 53.895 53.050 0.022 0.000 0.851 28 N CB -1.211 37.288 38.487 0.020 0.000 1.136 28 N HN 0.507 nan 8.380 nan 0.000 0.572 29 K N 1.252 121.646 120.400 -0.010 0.000 2.183 29 K HA 0.285 4.605 4.320 -0.000 0.000 0.274 29 K C -0.492 175.994 176.600 -0.190 0.000 1.009 29 K CA -0.173 56.026 56.287 -0.148 0.000 0.888 29 K CB 0.873 33.193 32.500 -0.300 0.000 1.078 29 K HN -0.131 nan 8.250 nan 0.000 0.459 30 T N 4.212 118.657 114.554 -0.182 0.000 2.761 30 T HA 0.143 4.493 4.350 -0.000 0.000 0.296 30 T C -0.820 173.748 174.700 -0.219 0.000 0.934 30 T CA 0.096 62.128 62.100 -0.113 0.000 1.091 30 T CB -0.134 68.721 68.868 -0.023 0.000 0.896 30 T HN 0.304 nan 8.240 nan 0.000 0.515 31 Y N 1.307 121.616 120.300 0.015 0.000 2.313 31 Y HA 0.418 4.968 4.550 -0.001 0.000 0.332 31 Y C 1.602 177.508 175.900 0.011 0.000 1.071 31 Y CA -0.570 57.563 58.100 0.055 0.000 1.169 31 Y CB 1.111 39.655 38.460 0.140 0.000 1.192 31 Y HN 0.792 nan 8.280 nan 0.000 0.487 32 G N 2.455 111.358 108.800 0.171 0.000 2.450 32 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.220 32 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.220 32 G C 0.017 174.924 174.900 0.013 0.000 1.130 32 G CA 1.130 46.313 45.100 0.138 0.000 0.760 32 G HN 0.763 nan 8.290 nan 0.000 0.557 33 N N -3.121 115.630 118.700 0.084 0.000 3.116 33 N HA 0.125 4.865 4.740 -0.000 0.000 0.244 33 N C 0.412 175.976 175.510 0.091 0.000 1.485 33 N CA -0.509 52.572 53.050 0.051 0.000 0.884 33 N CB 0.814 39.341 38.487 0.066 0.000 1.415 33 N HN -0.143 nan 8.380 nan 0.000 0.524 34 K N -0.436 120.004 120.400 0.068 0.000 2.103 34 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 34 K C 1.403 178.037 176.600 0.057 0.000 1.048 34 K CA 1.753 58.082 56.287 0.070 0.000 0.930 34 K CB -0.445 32.097 32.500 0.070 0.000 0.716 34 K HN 0.595 nan 8.250 nan 0.000 0.444 35 c N 1.607 120.278 118.600 0.118 0.000 2.429 35 c HA -0.047 4.522 4.570 -0.000 0.000 0.277 35 c C 2.434 176.577 174.090 0.089 0.000 1.262 35 c CA 0.964 57.404 56.329 0.186 0.000 1.733 35 c CB -1.304 41.358 42.510 0.254 0.000 2.010 35 c HN 0.542 nan 8.230 nan 0.000 0.483 36 N N -0.479 118.291 118.700 0.117 0.000 2.120 36 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 36 N C 1.666 177.191 175.510 0.025 0.000 1.024 36 N CA 1.804 54.933 53.050 0.132 0.000 0.852 36 N CB -0.526 38.097 38.487 0.227 0.000 1.003 36 N HN 0.670 nan 8.380 nan 0.000 0.424 37 F N 2.010 121.850 119.950 -0.184 0.000 2.102 37 F HA -0.185 4.342 4.527 0.001 0.000 0.298 37 F C 2.527 178.016 175.800 -0.518 0.000 1.105 37 F CA 1.207 58.882 58.000 -0.541 0.000 1.239 37 F CB -0.607 38.148 39.000 -0.409 0.000 0.991 37 F HN 0.016 nan 8.300 nan 0.000 0.474 38 c N 0.876 119.159 118.600 -0.529 0.000 2.422 38 c HA -0.154 4.415 4.570 -0.000 0.000 0.279 38 c C 2.581 176.315 174.090 -0.592 0.000 1.305 38 c CA 1.239 57.081 56.329 -0.812 0.000 1.757 38 c CB -1.541 40.062 42.510 -1.512 0.000 1.962 38 c HN 0.544 nan 8.230 nan 0.000 0.499 39 N N 1.081 119.577 118.700 -0.340 0.000 2.188 39 N HA -0.043 4.696 4.740 -0.000 0.000 0.184 39 N C 1.854 177.254 175.510 -0.183 0.000 1.018 39 N CA 1.556 54.545 53.050 -0.103 0.000 0.858 39 N CB -0.453 38.054 38.487 0.033 0.000 0.989 39 N HN 0.530 nan 8.380 nan 0.000 0.426 40 A N 0.468 123.104 122.820 -0.306 0.000 1.898 40 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 40 A C 2.460 179.808 177.584 -0.393 0.000 1.181 40 A CA 1.118 52.969 52.037 -0.310 0.000 0.620 40 A CB -0.724 18.032 19.000 -0.407 0.000 0.819 40 A HN 0.091 nan 8.150 nan 0.000 0.442 41 V N -0.395 119.148 119.914 -0.617 0.000 2.332 41 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 41 V C 2.571 178.502 176.094 -0.273 0.000 1.055 41 V CA 2.041 64.031 62.300 -0.516 0.000 1.038 41 V CB -0.719 30.718 31.823 -0.643 0.000 0.651 41 V HN 0.375 nan 8.190 nan 0.000 0.450 42 V N -0.252 119.533 119.914 -0.216 0.000 2.343 42 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 42 V C 2.438 178.482 176.094 -0.083 0.000 1.051 42 V CA 2.304 64.541 62.300 -0.104 0.000 1.036 42 V CB -0.530 31.270 31.823 -0.038 0.000 0.654 42 V HN 0.650 nan 8.190 nan 0.000 0.451 43 E N 0.451 120.597 120.200 -0.090 0.000 2.204 43 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 43 E C 2.020 178.583 176.600 -0.061 0.000 0.990 43 E CA 1.284 57.648 56.400 -0.059 0.000 0.821 43 E CB -0.073 29.599 29.700 -0.047 0.000 0.750 43 E HN 0.717 nan 8.360 nan 0.000 0.477 44 S N 0.005 115.650 115.700 -0.092 0.000 2.631 44 S HA -0.012 4.458 4.470 -0.000 0.000 0.217 44 S C 0.628 175.189 174.600 -0.065 0.000 0.958 44 S CA 0.392 58.547 58.200 -0.076 0.000 0.920 44 S CB -0.014 63.126 63.200 -0.101 0.000 0.776 44 S HN 0.389 nan 8.310 nan 0.000 0.517 45 N N 0.977 119.639 118.700 -0.064 0.000 2.735 45 N HA -0.170 4.570 4.740 -0.000 0.000 0.248 45 N C 0.736 176.214 175.510 -0.054 0.000 1.083 45 N CA 1.257 54.277 53.050 -0.049 0.000 0.703 45 N CB -1.694 36.773 38.487 -0.033 0.000 1.005 45 N HN 1.245 nan 8.380 nan 0.000 0.550 46 G N -2.464 106.289 108.800 -0.078 0.000 2.148 46 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.254 46 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.254 46 G C 0.944 175.803 174.900 -0.069 0.000 0.981 46 G CA 1.350 46.404 45.100 -0.077 0.000 0.670 46 G HN 1.239 nan 8.290 nan 0.000 0.528 47 T N -2.447 112.065 114.554 -0.070 0.000 3.035 47 T HA 0.435 4.785 4.350 -0.000 0.000 0.259 47 T C 1.229 175.895 174.700 -0.056 0.000 1.078 47 T CA 0.888 62.958 62.100 -0.050 0.000 1.132 47 T CB 0.368 69.214 68.868 -0.037 0.000 0.900 47 T HN 0.927 nan 8.240 nan 0.000 0.480 48 L N 3.673 124.837 121.223 -0.099 0.000 2.380 48 L HA 0.543 4.883 4.340 -0.000 0.000 0.273 48 L C 0.131 176.948 176.870 -0.087 0.000 1.138 48 L CA 0.289 55.065 54.840 -0.105 0.000 0.832 48 L CB 1.048 42.977 42.059 -0.217 0.000 1.124 48 L HN 0.499 nan 8.230 nan 0.000 0.454 49 T N 2.225 116.790 114.554 0.018 0.000 2.887 49 T HA 0.539 4.888 4.350 -0.000 0.000 0.292 49 T C -0.639 174.176 174.700 0.191 0.000 1.087 49 T CA -0.956 61.202 62.100 0.097 0.000 1.009 49 T CB 1.037 69.926 68.868 0.035 0.000 1.203 49 T HN 0.610 nan 8.240 nan 0.000 0.518 50 L N 1.990 123.276 121.223 0.105 0.000 2.319 50 L HA 0.541 4.881 4.340 -0.000 0.000 0.280 50 L C 1.441 178.192 176.870 -0.197 0.000 1.099 50 L CA 0.436 55.151 54.840 -0.208 0.000 0.828 50 L CB 1.246 43.022 42.059 -0.473 0.000 1.150 50 L HN 0.943 nan 8.230 nan 0.000 0.442 51 S N 3.326 118.890 115.700 -0.226 0.000 2.371 51 S HA 0.121 4.591 4.470 -0.000 0.000 0.219 51 S C 0.081 174.618 174.600 -0.105 0.000 1.040 51 S CA 1.007 59.129 58.200 -0.130 0.000 0.958 51 S CB -0.185 62.954 63.200 -0.102 0.000 0.860 51 S HN 0.940 nan 8.310 nan 0.000 0.487 52 H N -2.862 116.044 119.070 -0.272 0.000 2.950 52 H HA 0.507 5.062 4.556 -0.000 0.000 0.307 52 H C -1.449 173.648 175.328 -0.384 0.000 1.403 52 H CA -1.175 54.701 56.048 -0.287 0.000 1.145 52 H CB -0.349 29.359 29.762 -0.091 0.000 1.844 52 H HN 0.100 nan 8.280 nan 0.000 0.515 53 F N 1.068 121.057 119.950 0.066 0.000 2.382 53 F HA 0.555 5.082 4.527 0.000 0.000 0.331 53 F C 1.578 177.421 175.800 0.072 0.000 1.121 53 F CA 1.418 59.403 58.000 -0.024 0.000 1.183 53 F CB 1.173 40.150 39.000 -0.038 0.000 1.207 53 F HN 1.170 nan 8.300 nan 0.000 0.555 54 G N 1.814 110.702 108.800 0.146 0.000 2.685 54 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.387 54 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.387 54 G C -0.921 174.003 174.900 0.041 0.000 1.324 54 G CA -1.194 43.964 45.100 0.097 0.000 0.878 54 G HN 0.648 nan 8.290 nan 0.000 0.527 55 K N -0.801 119.644 120.400 0.074 0.000 2.319 55 K HA 0.415 4.735 4.320 -0.000 0.000 0.265 55 K C 0.964 177.636 176.600 0.120 0.000 1.000 55 K CA -0.060 56.269 56.287 0.070 0.000 0.943 55 K CB 0.386 32.948 32.500 0.104 0.000 0.950 55 K HN 0.633 nan 8.250 nan 0.000 0.485 56 c N 0.000 118.628 118.600 0.046 0.000 2.653 56 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 56 c CA 0.000 56.376 56.329 0.079 0.000 1.963 56 c CB 0.000 42.514 42.510 0.007 0.000 2.134 56 c HN 0.000 nan 8.230 nan 0.000 0.568