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 1ct0_1_I DATA FIRST_RESID 6 DATA SEQUENCE VDcSEYPKPA cTSEYRPLcG 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 0.000 176.146 176.094 0.086 0.000 1.182 6 V CA 0.000 62.367 62.300 0.112 0.000 1.235 6 V CB 0.000 31.852 31.823 0.048 0.000 1.184 7 D N 2.520 122.972 120.400 0.087 0.000 2.344 7 D HA 0.553 5.193 4.640 -0.000 0.000 0.239 7 D C 0.262 176.615 176.300 0.089 0.000 1.064 7 D CA -0.156 53.893 54.000 0.082 0.000 0.829 7 D CB 1.516 42.367 40.800 0.085 0.000 1.129 7 D HN 0.610 nan 8.370 nan 0.000 0.506 8 c N 2.260 120.887 118.600 0.045 0.000 2.884 8 c HA 0.081 4.650 4.570 -0.000 0.000 0.287 8 c C 2.169 176.354 174.090 0.157 0.000 1.310 8 c CA -0.152 56.180 56.329 0.005 0.000 1.725 8 c CB -1.425 40.970 42.510 -0.193 0.000 2.060 8 c HN 0.716 nan 8.230 nan 0.000 0.618 9 S N 1.532 117.312 115.700 0.133 0.000 2.419 9 S HA -0.152 4.317 4.470 -0.000 0.000 0.233 9 S C 1.092 175.768 174.600 0.126 0.000 1.016 9 S CA 1.098 59.360 58.200 0.104 0.000 0.974 9 S CB -0.436 62.802 63.200 0.064 0.000 0.786 9 S HN 0.758 nan 8.310 nan 0.000 0.492 10 E N 0.264 120.573 120.200 0.181 0.000 2.416 10 E HA 0.166 4.516 4.350 -0.000 0.000 0.189 10 E C -0.872 175.671 176.600 -0.096 0.000 1.091 10 E CA -0.053 56.374 56.400 0.045 0.000 0.889 10 E CB -0.003 29.693 29.700 -0.006 0.000 1.015 10 E HN 0.590 nan 8.360 nan 0.000 0.479 11 Y N 0.510 120.801 120.300 -0.015 0.000 2.621 11 Y HA 0.336 4.886 4.550 -0.001 0.000 0.334 11 Y C -1.833 174.049 175.900 -0.029 0.000 1.074 11 Y CA -2.775 55.311 58.100 -0.024 0.000 1.149 11 Y CB 0.643 39.079 38.460 -0.040 0.000 1.302 11 Y HN -0.072 nan 8.280 nan 0.000 0.501 12 P HA 0.340 nan 4.420 nan 0.000 0.278 12 P C -1.597 175.681 177.300 -0.037 0.000 1.266 12 P CA -0.660 62.523 63.100 0.137 0.000 0.807 12 P CB 1.395 33.144 31.700 0.082 0.000 1.094 13 K N 0.621 121.006 120.400 -0.026 0.000 2.378 13 K HA 0.320 4.639 4.320 -0.000 0.000 0.252 13 K C -1.717 174.878 176.600 -0.010 0.000 0.931 13 K CA -1.663 54.561 56.287 -0.105 0.000 0.794 13 K CB 2.093 34.456 32.500 -0.228 0.000 1.181 13 K HN 0.271 nan 8.250 nan 0.000 0.425 14 P HA -0.063 nan 4.420 nan 0.000 0.226 14 P C -0.460 176.849 177.300 0.015 0.000 1.153 14 P CA 0.653 63.754 63.100 0.001 0.000 0.777 14 P CB 0.437 32.132 31.700 -0.008 0.000 0.794 15 A N -1.386 121.443 122.820 0.015 0.000 2.594 15 A HA 0.604 4.924 4.320 -0.000 0.000 0.295 15 A C -1.302 176.310 177.584 0.047 0.000 1.071 15 A CA -0.450 51.605 52.037 0.030 0.000 0.685 15 A CB 1.010 20.022 19.000 0.020 0.000 1.285 15 A HN 0.086 nan 8.150 nan 0.000 0.405 16 c N 1.097 119.735 118.600 0.065 0.000 2.563 16 c HA 0.813 5.383 4.570 -0.000 0.000 0.314 16 c C 0.889 175.022 174.090 0.071 0.000 1.199 16 c CA -0.143 56.237 56.329 0.085 0.000 1.564 16 c CB 1.533 44.113 42.510 0.116 0.000 2.173 16 c HN 1.062 nan 8.230 nan 0.000 0.485 17 T N 0.066 114.663 114.554 0.070 0.000 2.802 17 T HA 0.287 4.637 4.350 -0.000 0.000 0.305 17 T C 0.562 175.307 174.700 0.075 0.000 1.053 17 T CA -0.289 61.849 62.100 0.062 0.000 1.058 17 T CB 0.500 69.403 68.868 0.057 0.000 0.988 17 T HN 0.814 nan 8.240 nan 0.000 0.539 18 S N -0.704 115.039 115.700 0.071 0.000 2.484 18 S HA 0.197 4.667 4.470 -0.000 0.000 0.242 18 S C 0.302 174.962 174.600 0.100 0.000 1.158 18 S CA -0.971 57.280 58.200 0.085 0.000 1.162 18 S CB -0.424 62.817 63.200 0.069 0.000 0.850 18 S HN 0.870 nan 8.310 nan 0.000 0.477 19 E N 1.250 121.511 120.200 0.102 0.000 2.349 19 E HA 0.166 4.516 4.350 -0.000 0.000 0.262 19 E C -1.343 175.362 176.600 0.174 0.000 1.088 19 E CA -0.772 55.698 56.400 0.117 0.000 0.899 19 E CB 0.689 30.439 29.700 0.084 0.000 1.044 19 E HN 0.399 nan 8.360 nan 0.000 0.420 20 Y N 1.677 121.999 120.300 0.038 0.000 2.369 20 Y HA 0.378 4.927 4.550 -0.001 0.000 0.337 20 Y C -0.495 175.429 175.900 0.041 0.000 0.961 20 Y CA -0.672 57.452 58.100 0.040 0.000 1.186 20 Y CB 0.803 39.281 38.460 0.030 0.000 1.139 20 Y HN 0.488 nan 8.280 nan 0.000 0.494 21 R N 7.590 127.897 120.500 -0.323 0.000 2.855 21 R HA 0.228 4.567 4.340 -0.000 0.000 0.261 21 R C -2.954 173.149 176.300 -0.328 0.000 1.826 21 R CA -1.706 54.234 56.100 -0.265 0.000 1.435 21 R CB 1.138 31.387 30.300 -0.085 0.000 1.383 21 R HN 0.475 nan 8.270 nan 0.000 0.583 22 P HA 0.114 nan 4.420 nan 0.000 0.269 22 P C -0.503 176.704 177.300 -0.155 0.000 1.209 22 P CA 0.070 62.945 63.100 -0.375 0.000 0.776 22 P CB 1.248 32.680 31.700 -0.447 0.000 0.876 23 L N 1.441 122.587 121.223 -0.128 0.000 2.388 23 L HA 0.456 4.796 4.340 -0.000 0.000 0.264 23 L C -0.121 176.623 176.870 -0.211 0.000 0.998 23 L CA -0.981 53.721 54.840 -0.229 0.000 0.817 23 L CB 2.469 44.278 42.059 -0.416 0.000 1.338 23 L HN 0.429 nan 8.230 nan 0.000 0.414 24 c N 2.029 120.393 118.600 -0.393 0.000 2.264 24 c HA 0.764 5.334 4.570 -0.000 0.000 0.324 24 c C 0.818 174.740 174.090 -0.281 0.000 1.267 24 c CA -0.408 55.696 56.329 -0.374 0.000 1.618 24 c CB -0.179 41.827 42.510 -0.840 0.000 2.278 24 c HN 0.897 nan 8.230 nan 0.000 0.499 25 G N 3.542 112.372 108.800 0.050 0.000 2.528 25 G HA2 0.379 4.339 3.960 -0.000 0.000 0.289 25 G HA3 0.379 4.339 3.960 -0.000 0.000 0.289 25 G C 0.900 175.849 174.900 0.081 0.000 1.192 25 G CA 0.282 45.492 45.100 0.184 0.000 0.921 25 G HN 1.186 nan 8.290 nan 0.000 0.512 26 S N -0.825 114.927 115.700 0.086 0.000 2.547 26 S HA -0.105 4.364 4.470 -0.000 0.000 0.235 26 S C 1.137 175.770 174.600 0.055 0.000 0.980 26 S CA 1.249 59.477 58.200 0.046 0.000 0.941 26 S CB -0.040 63.180 63.200 0.034 0.000 0.763 26 S HN 0.637 nan 8.310 nan 0.000 0.532 27 D N 0.903 121.358 120.400 0.092 0.000 2.342 27 D HA 0.096 4.736 4.640 -0.000 0.000 0.221 27 D C 0.237 176.572 176.300 0.058 0.000 1.101 27 D CA -0.290 53.756 54.000 0.076 0.000 0.837 27 D CB -0.947 39.916 40.800 0.105 0.000 0.938 27 D HN 0.271 nan 8.370 nan 0.000 0.508 28 N N -0.145 118.586 118.700 0.051 0.000 2.778 28 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 28 N C -0.145 175.366 175.510 0.001 0.000 1.069 28 N CA 0.819 53.883 53.050 0.023 0.000 0.831 28 N CB -1.202 37.298 38.487 0.021 0.000 1.142 28 N HN 0.498 nan 8.380 nan 0.000 0.573 29 K N 1.279 121.682 120.400 0.005 0.000 2.156 29 K HA 0.270 4.590 4.320 -0.000 0.000 0.271 29 K C -0.437 176.069 176.600 -0.157 0.000 0.995 29 K CA -0.131 56.081 56.287 -0.126 0.000 0.890 29 K CB 0.849 33.185 32.500 -0.274 0.000 1.073 29 K HN -0.128 nan 8.250 nan 0.000 0.454 30 T N 4.104 118.559 114.554 -0.165 0.000 2.761 30 T HA 0.154 4.504 4.350 -0.000 0.000 0.296 30 T C -0.854 173.724 174.700 -0.204 0.000 0.934 30 T CA 0.075 62.116 62.100 -0.098 0.000 1.091 30 T CB -0.094 68.764 68.868 -0.016 0.000 0.896 30 T HN 0.296 nan 8.240 nan 0.000 0.515 31 Y N 1.282 121.592 120.300 0.016 0.000 2.320 31 Y HA 0.425 4.975 4.550 -0.001 0.000 0.334 31 Y C 1.579 177.491 175.900 0.020 0.000 1.055 31 Y CA -0.592 57.544 58.100 0.061 0.000 1.143 31 Y CB 1.153 39.700 38.460 0.146 0.000 1.193 31 Y HN 0.790 nan 8.280 nan 0.000 0.477 32 G N 2.417 111.327 108.800 0.184 0.000 2.450 32 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.220 32 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.220 32 G C 0.020 174.935 174.900 0.025 0.000 1.130 32 G CA 1.126 46.318 45.100 0.153 0.000 0.760 32 G HN 0.751 nan 8.290 nan 0.000 0.557 33 N N -3.032 115.725 118.700 0.096 0.000 3.046 33 N HA 0.143 4.883 4.740 -0.000 0.000 0.243 33 N C 0.465 176.036 175.510 0.101 0.000 1.452 33 N CA -0.646 52.440 53.050 0.060 0.000 0.882 33 N CB 0.804 39.334 38.487 0.071 0.000 1.425 33 N HN -0.203 nan 8.380 nan 0.000 0.517 34 K N -0.082 120.364 120.400 0.076 0.000 2.063 34 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 34 K C 1.440 178.084 176.600 0.073 0.000 1.048 34 K CA 1.769 58.105 56.287 0.082 0.000 0.928 34 K CB -0.642 31.905 32.500 0.077 0.000 0.713 34 K HN 0.638 nan 8.250 nan 0.000 0.442 35 c N 1.667 120.348 118.600 0.135 0.000 2.429 35 c HA -0.027 4.542 4.570 -0.000 0.000 0.277 35 c C 2.498 176.660 174.090 0.120 0.000 1.262 35 c CA 0.900 57.361 56.329 0.220 0.000 1.733 35 c CB -1.226 41.445 42.510 0.270 0.000 2.010 35 c HN 0.520 nan 8.230 nan 0.000 0.483 36 N N -0.368 118.411 118.700 0.132 0.000 2.084 36 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 36 N C 1.659 177.197 175.510 0.048 0.000 1.030 36 N CA 1.811 54.948 53.050 0.145 0.000 0.849 36 N CB -0.565 38.059 38.487 0.227 0.000 1.012 36 N HN 0.672 nan 8.380 nan 0.000 0.423 37 F N 2.009 121.867 119.950 -0.154 0.000 2.095 37 F HA -0.190 4.337 4.527 0.000 0.000 0.298 37 F C 2.538 178.042 175.800 -0.494 0.000 1.104 37 F CA 1.207 58.898 58.000 -0.514 0.000 1.232 37 F CB -0.634 38.124 39.000 -0.403 0.000 0.987 37 F HN 0.016 nan 8.300 nan 0.000 0.475 38 c N 0.871 119.147 118.600 -0.540 0.000 2.425 38 c HA -0.160 4.410 4.570 -0.000 0.000 0.277 38 c C 2.594 176.340 174.090 -0.573 0.000 1.280 38 c CA 1.276 57.112 56.329 -0.822 0.000 1.744 38 c CB -1.541 40.054 42.510 -1.524 0.000 1.989 38 c HN 0.546 nan 8.230 nan 0.000 0.491 39 N N 1.066 119.586 118.700 -0.300 0.000 2.188 39 N HA -0.052 4.687 4.740 -0.000 0.000 0.184 39 N C 1.836 177.246 175.510 -0.167 0.000 1.018 39 N CA 1.570 54.573 53.050 -0.078 0.000 0.858 39 N CB -0.445 38.072 38.487 0.050 0.000 0.989 39 N HN 0.536 nan 8.380 nan 0.000 0.426 40 A N 0.400 123.049 122.820 -0.285 0.000 1.930 40 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 40 A C 2.464 179.822 177.584 -0.376 0.000 1.175 40 A CA 1.084 52.950 52.037 -0.285 0.000 0.627 40 A CB -0.686 18.102 19.000 -0.355 0.000 0.815 40 A HN 0.092 nan 8.150 nan 0.000 0.443 41 V N -0.431 119.124 119.914 -0.598 0.000 2.295 41 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 41 V C 2.576 178.510 176.094 -0.266 0.000 1.049 41 V CA 2.053 64.052 62.300 -0.502 0.000 1.024 41 V CB -0.757 30.689 31.823 -0.628 0.000 0.648 41 V HN 0.371 nan 8.190 nan 0.000 0.447 42 V N -0.186 119.601 119.914 -0.211 0.000 2.295 42 V HA -0.302 3.817 4.120 -0.000 0.000 0.246 42 V C 2.457 178.503 176.094 -0.080 0.000 1.049 42 V CA 2.386 64.625 62.300 -0.102 0.000 1.024 42 V CB -0.549 31.252 31.823 -0.036 0.000 0.648 42 V HN 0.667 nan 8.190 nan 0.000 0.447 43 E N 0.465 120.613 120.200 -0.086 0.000 2.204 43 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 43 E C 2.038 178.604 176.600 -0.057 0.000 0.990 43 E CA 1.321 57.687 56.400 -0.056 0.000 0.821 43 E CB -0.103 29.571 29.700 -0.043 0.000 0.750 43 E HN 0.722 nan 8.360 nan 0.000 0.477 44 S N 0.001 115.649 115.700 -0.087 0.000 2.593 44 S HA -0.023 4.447 4.470 -0.000 0.000 0.217 44 S C 0.651 175.214 174.600 -0.062 0.000 0.966 44 S CA 0.454 58.611 58.200 -0.072 0.000 0.914 44 S CB -0.061 63.081 63.200 -0.095 0.000 0.776 44 S HN 0.414 nan 8.310 nan 0.000 0.523 45 N N 0.828 119.491 118.700 -0.061 0.000 2.754 45 N HA -0.167 4.573 4.740 -0.000 0.000 0.248 45 N C 0.742 176.220 175.510 -0.053 0.000 1.093 45 N CA 1.263 54.285 53.050 -0.047 0.000 0.699 45 N CB -1.653 36.815 38.487 -0.032 0.000 1.016 45 N HN 1.219 nan 8.380 nan 0.000 0.552 46 G N -2.612 106.142 108.800 -0.077 0.000 2.159 46 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.256 46 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.256 46 G C 0.935 175.794 174.900 -0.069 0.000 0.977 46 G CA 1.279 46.333 45.100 -0.077 0.000 0.652 46 G HN 1.217 nan 8.290 nan 0.000 0.531 47 T N -2.271 112.242 114.554 -0.068 0.000 3.035 47 T HA 0.442 4.792 4.350 -0.000 0.000 0.259 47 T C 1.196 175.864 174.700 -0.054 0.000 1.078 47 T CA 0.910 62.981 62.100 -0.049 0.000 1.132 47 T CB 0.398 69.245 68.868 -0.034 0.000 0.900 47 T HN 0.905 nan 8.240 nan 0.000 0.480 48 L N 3.623 124.790 121.223 -0.094 0.000 2.349 48 L HA 0.552 4.892 4.340 -0.000 0.000 0.275 48 L C 0.106 176.928 176.870 -0.079 0.000 1.115 48 L CA 0.261 55.042 54.840 -0.097 0.000 0.820 48 L CB 1.075 43.013 42.059 -0.202 0.000 1.135 48 L HN 0.484 nan 8.230 nan 0.000 0.445 49 T N 2.197 116.764 114.554 0.021 0.000 2.887 49 T HA 0.533 4.882 4.350 -0.000 0.000 0.292 49 T C -0.649 174.154 174.700 0.172 0.000 1.087 49 T CA -0.954 61.201 62.100 0.092 0.000 1.009 49 T CB 1.033 69.919 68.868 0.030 0.000 1.203 49 T HN 0.597 nan 8.240 nan 0.000 0.518 50 L N 2.044 123.319 121.223 0.086 0.000 2.319 50 L HA 0.532 4.872 4.340 -0.000 0.000 0.280 50 L C 1.426 178.169 176.870 -0.212 0.000 1.099 50 L CA 0.487 55.186 54.840 -0.235 0.000 0.828 50 L CB 1.166 42.938 42.059 -0.478 0.000 1.150 50 L HN 0.948 nan 8.230 nan 0.000 0.442 51 S N 3.282 118.836 115.700 -0.243 0.000 2.355 51 S HA 0.123 4.593 4.470 -0.000 0.000 0.216 51 S C 0.059 174.582 174.600 -0.127 0.000 1.037 51 S CA 1.000 59.112 58.200 -0.146 0.000 0.955 51 S CB -0.162 62.961 63.200 -0.128 0.000 0.877 51 S HN 0.939 nan 8.310 nan 0.000 0.488 52 H N -2.811 116.096 119.070 -0.273 0.000 2.950 52 H HA 0.520 5.076 4.556 -0.000 0.000 0.307 52 H C -1.410 173.687 175.328 -0.385 0.000 1.403 52 H CA -1.168 54.708 56.048 -0.288 0.000 1.145 52 H CB -0.339 29.369 29.762 -0.090 0.000 1.844 52 H HN 0.110 nan 8.280 nan 0.000 0.515 53 F N 1.063 121.056 119.950 0.072 0.000 2.382 53 F HA 0.536 5.063 4.527 0.000 0.000 0.331 53 F C 1.612 177.463 175.800 0.085 0.000 1.121 53 F CA 1.466 59.457 58.000 -0.015 0.000 1.183 53 F CB 1.050 40.031 39.000 -0.031 0.000 1.207 53 F HN 1.168 nan 8.300 nan 0.000 0.555 54 G N 1.733 110.630 108.800 0.161 0.000 2.728 54 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.294 54 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.294 54 G C -0.866 174.066 174.900 0.052 0.000 1.342 54 G CA -1.153 44.010 45.100 0.105 0.000 0.866 54 G HN 0.637 nan 8.290 nan 0.000 0.534 55 K N -0.748 119.699 120.400 0.078 0.000 2.319 55 K HA 0.359 4.679 4.320 -0.000 0.000 0.265 55 K C 1.016 177.690 176.600 0.123 0.000 1.000 55 K CA -0.028 56.304 56.287 0.075 0.000 0.943 55 K CB 0.407 32.971 32.500 0.107 0.000 0.950 55 K HN 0.611 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 56.373 56.329 0.074 0.000 1.963 56 c CB 0.000 42.514 42.510 0.006 0.000 2.134 56 c HN 0.000 nan 8.230 nan 0.000 0.568