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 1oco_1_K DATA FIRST_RESID 6 DATA SEQUENCE APDFHDKYGN AVLASGATFC VAVWVYMATQ IGIEWNPSPV GRVTPKEWR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.563 177.584 -0.034 0.000 1.274 6 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 6 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 7 P HA 0.276 nan 4.420 nan 0.000 0.260 7 P C -0.090 177.158 177.300 -0.087 0.000 1.172 7 P CA 0.570 63.626 63.100 -0.073 0.000 0.760 7 P CB 0.515 32.152 31.700 -0.105 0.000 0.773 8 D N 1.337 121.692 120.400 -0.075 0.000 2.433 8 D HA 0.012 4.652 4.640 -0.000 0.000 0.255 8 D C 0.884 177.105 176.300 -0.132 0.000 1.226 8 D CA -0.595 53.357 54.000 -0.080 0.000 1.015 8 D CB 0.069 40.826 40.800 -0.073 0.000 1.091 8 D HN 0.248 nan 8.370 nan 0.000 0.527 9 F N 0.190 119.971 119.950 -0.281 0.000 2.087 9 F HA -0.259 4.268 4.527 -0.000 0.000 0.299 9 F C 1.888 177.575 175.800 -0.188 0.000 1.100 9 F CA 1.924 59.799 58.000 -0.208 0.000 1.226 9 F CB -0.544 38.336 39.000 -0.199 0.000 0.983 9 F HN 0.460 nan 8.300 nan 0.000 0.479 10 H N -1.318 117.951 119.070 0.331 0.000 2.546 10 H HA -0.063 4.493 4.556 -0.000 0.000 0.277 10 H C 1.518 176.847 175.328 0.001 0.000 1.004 10 H CA 0.710 56.878 56.048 0.200 0.000 1.231 10 H CB -0.225 29.662 29.762 0.207 0.000 1.382 10 H HN 0.291 nan 8.280 nan 0.000 0.580 11 D N 0.762 121.136 120.400 -0.043 0.000 2.162 11 D HA -0.092 4.548 4.640 -0.000 0.000 0.203 11 D C 1.913 178.094 176.300 -0.197 0.000 0.967 11 D CA 1.100 55.049 54.000 -0.086 0.000 0.840 11 D CB 0.130 40.876 40.800 -0.089 0.000 0.972 11 D HN 0.607 nan 8.370 nan 0.000 0.482 12 K N -0.987 119.157 120.400 -0.427 0.000 2.352 12 K HA 0.032 4.352 4.320 -0.000 0.000 0.194 12 K C 0.859 177.051 176.600 -0.681 0.000 1.038 12 K CA 0.454 56.369 56.287 -0.621 0.000 1.023 12 K CB 0.193 32.149 32.500 -0.908 0.000 0.840 12 K HN 0.101 nan 8.250 nan 0.000 0.519 13 Y N 0.807 120.946 120.300 -0.268 0.000 2.430 13 Y HA 0.342 4.892 4.550 -0.000 0.000 0.254 13 Y C 2.344 178.194 175.900 -0.083 0.000 1.088 13 Y CA -0.505 57.432 58.100 -0.272 0.000 1.267 13 Y CB -0.245 37.832 38.460 -0.638 0.000 1.204 13 Y HN 0.111 nan 8.280 nan 0.000 0.515 14 G N 1.406 110.282 108.800 0.127 0.000 2.631 14 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.219 14 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.219 14 G C 1.367 176.331 174.900 0.107 0.000 1.214 14 G CA 1.875 47.073 45.100 0.163 0.000 0.785 14 G HN 0.407 nan 8.290 nan 0.000 0.596 15 N N 1.075 119.816 118.700 0.067 0.000 2.205 15 N HA 0.023 4.763 4.740 -0.000 0.000 0.186 15 N C 2.377 177.922 175.510 0.058 0.000 1.015 15 N CA 1.346 54.427 53.050 0.052 0.000 0.862 15 N CB -0.216 38.289 38.487 0.030 0.000 0.986 15 N HN 0.428 nan 8.380 nan 0.000 0.429 16 A N 0.524 123.386 122.820 0.070 0.000 1.832 16 A HA -0.094 4.226 4.320 -0.000 0.000 0.214 16 A C 2.355 179.979 177.584 0.067 0.000 1.200 16 A CA 1.406 53.482 52.037 0.064 0.000 0.610 16 A CB -1.023 18.023 19.000 0.076 0.000 0.842 16 A HN 0.074 nan 8.150 nan 0.000 0.444 17 V N 0.069 120.037 119.914 0.090 0.000 2.250 17 V HA -0.300 3.820 4.120 -0.000 0.000 0.250 17 V C 2.519 178.666 176.094 0.087 0.000 1.060 17 V CA 2.226 64.585 62.300 0.097 0.000 1.030 17 V CB -1.106 30.811 31.823 0.157 0.000 0.643 17 V HN 0.571 nan 8.190 nan 0.000 0.445 18 L N 0.610 121.884 121.223 0.085 0.000 1.990 18 L HA -0.161 4.179 4.340 -0.000 0.000 0.213 18 L C 2.429 179.337 176.870 0.064 0.000 1.072 18 L CA 2.558 57.439 54.840 0.068 0.000 0.755 18 L CB -1.187 40.906 42.059 0.057 0.000 0.889 18 L HN 0.257 nan 8.230 nan 0.000 0.432 19 A N -0.870 121.985 122.820 0.059 0.000 1.835 19 A HA -0.219 4.101 4.320 -0.000 0.000 0.215 19 A C 2.433 180.058 177.584 0.068 0.000 1.199 19 A CA 2.630 54.700 52.037 0.055 0.000 0.615 19 A CB -1.403 17.625 19.000 0.046 0.000 0.838 19 A HN 0.656 nan 8.150 nan 0.000 0.444 20 S N -0.172 115.566 115.700 0.064 0.000 2.374 20 S HA -0.074 4.396 4.470 -0.000 0.000 0.227 20 S C 2.040 176.706 174.600 0.111 0.000 1.037 20 S CA 1.600 59.842 58.200 0.071 0.000 1.024 20 S CB -1.388 61.834 63.200 0.037 0.000 0.861 20 S HN 0.812 nan 8.310 nan 0.000 0.456 21 G N 1.754 110.618 108.800 0.106 0.000 2.433 21 G HA2 0.048 4.008 3.960 -0.000 0.000 0.216 21 G HA3 0.048 4.008 3.960 -0.000 0.000 0.216 21 G C 1.726 176.736 174.900 0.184 0.000 1.186 21 G CA 0.989 46.181 45.100 0.153 0.000 0.779 21 G HN 0.811 nan 8.290 nan 0.000 0.543 22 A N 0.084 122.976 122.820 0.120 0.000 1.940 22 A HA -0.023 4.297 4.320 -0.000 0.000 0.219 22 A C 2.520 180.168 177.584 0.107 0.000 1.176 22 A CA 2.491 54.584 52.037 0.094 0.000 0.631 22 A CB -0.908 18.128 19.000 0.060 0.000 0.814 22 A HN 0.317 nan 8.150 nan 0.000 0.446 23 T N -0.847 113.781 114.554 0.123 0.000 2.737 23 T HA -0.117 4.233 4.350 -0.000 0.000 0.265 23 T C 1.606 176.411 174.700 0.175 0.000 1.038 23 T CA 1.568 63.742 62.100 0.124 0.000 1.144 23 T CB -0.391 68.543 68.868 0.110 0.000 0.866 23 T HN 0.559 nan 8.240 nan 0.000 0.434 24 F N 0.938 120.922 119.950 0.057 0.000 2.216 24 F HA -0.085 4.442 4.527 0.000 0.000 0.300 24 F C 2.478 178.342 175.800 0.107 0.000 1.085 24 F CA 0.376 58.414 58.000 0.065 0.000 1.326 24 F CB -0.809 38.223 39.000 0.054 0.000 1.027 24 F HN 0.221 nan 8.300 nan 0.000 0.497 25 C N -0.398 118.937 119.300 0.059 0.000 2.496 25 C HA -0.137 4.323 4.460 -0.000 0.000 0.281 25 C C 2.880 177.897 174.990 0.046 0.000 1.250 25 C CA 1.538 60.553 59.018 -0.005 0.000 1.717 25 C CB -1.370 26.420 27.740 0.083 0.000 2.082 25 C HN 0.454 nan 8.230 nan 0.000 0.472 26 V N 1.651 121.596 119.914 0.052 0.000 2.546 26 V HA -0.090 4.030 4.120 -0.000 0.000 0.254 26 V C 2.347 178.488 176.094 0.078 0.000 1.076 26 V CA 2.526 64.864 62.300 0.064 0.000 1.087 26 V CB -0.959 30.888 31.823 0.040 0.000 0.674 26 V HN 0.687 nan 8.190 nan 0.000 0.470 27 A N -0.207 122.635 122.820 0.036 0.000 1.824 27 A HA -0.095 4.225 4.320 -0.000 0.000 0.215 27 A C 2.230 179.824 177.584 0.017 0.000 1.244 27 A CA 1.990 54.044 52.037 0.029 0.000 0.604 27 A CB -1.120 17.887 19.000 0.012 0.000 0.900 27 A HN 0.466 nan 8.150 nan 0.000 0.455 28 V N -2.011 117.821 119.914 -0.136 0.000 2.428 28 V HA -0.340 3.780 4.120 -0.000 0.000 0.255 28 V C 2.231 178.264 176.094 -0.101 0.000 1.080 28 V CA 2.175 64.359 62.300 -0.194 0.000 1.083 28 V CB -1.248 30.282 31.823 -0.488 0.000 0.665 28 V HN 0.716 nan 8.190 nan 0.000 0.461 29 W N -0.687 120.571 121.300 -0.070 0.000 2.441 29 W HA 0.023 4.683 4.660 -0.000 0.000 0.302 29 W C 2.460 179.003 176.519 0.039 0.000 1.191 29 W CA 1.070 58.413 57.345 -0.003 0.000 1.327 29 W CB -0.675 28.769 29.460 -0.027 0.000 1.128 29 W HN -0.065 nan 8.180 nan 0.000 0.522 30 V N -0.046 120.006 119.914 0.229 0.000 2.469 30 V HA -0.340 3.780 4.120 -0.000 0.000 0.251 30 V C 1.807 177.982 176.094 0.134 0.000 1.064 30 V CA 2.058 64.446 62.300 0.146 0.000 1.066 30 V CB -1.024 30.861 31.823 0.104 0.000 0.667 30 V HN 0.288 nan 8.190 nan 0.000 0.461 31 Y N -0.137 120.174 120.300 0.019 0.000 2.153 31 Y HA -0.220 4.330 4.550 0.000 0.000 0.289 31 Y C 2.539 178.439 175.900 0.001 0.000 1.127 31 Y CA 2.230 60.330 58.100 0.001 0.000 1.131 31 Y CB -0.205 38.240 38.460 -0.025 0.000 0.995 31 Y HN 0.159 nan 8.280 nan 0.000 0.505 32 M N 0.197 119.876 119.600 0.132 0.000 2.108 32 M HA -0.221 4.259 4.480 -0.000 0.000 0.261 32 M C 2.144 178.469 176.300 0.042 0.000 1.066 32 M CA 2.269 57.572 55.300 0.004 0.000 1.107 32 M CB -0.487 32.036 32.600 -0.128 0.000 1.356 32 M HN 0.453 nan 8.290 nan 0.000 0.406 33 A N -0.482 122.435 122.820 0.162 0.000 2.015 33 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 33 A C 2.045 179.784 177.584 0.258 0.000 1.163 33 A CA 2.251 54.496 52.037 0.347 0.000 0.646 33 A CB -0.779 18.338 19.000 0.195 0.000 0.806 33 A HN 0.752 nan 8.150 nan 0.000 0.448 34 T N -5.560 109.019 114.554 0.042 0.000 3.058 34 T HA 0.043 4.393 4.350 -0.000 0.000 0.247 34 T C 1.521 176.134 174.700 -0.146 0.000 0.987 34 T CA 0.406 62.496 62.100 -0.015 0.000 1.062 34 T CB -0.181 68.671 68.868 -0.026 0.000 1.048 34 T HN 0.172 nan 8.240 nan 0.000 0.468 35 Q N 1.748 121.317 119.800 -0.384 0.000 2.515 35 Q HA 0.322 4.662 4.340 -0.000 0.000 0.212 35 Q C 1.177 176.909 176.000 -0.447 0.000 0.970 35 Q CA 0.269 55.741 55.803 -0.551 0.000 0.941 35 Q CB -0.373 27.683 28.738 -1.137 0.000 0.998 35 Q HN 0.832 nan 8.270 nan 0.000 0.518 36 I N -5.720 114.657 120.570 -0.321 0.000 3.237 36 I HA 0.631 4.801 4.170 -0.000 0.000 0.308 36 I C 1.150 177.203 176.117 -0.107 0.000 1.093 36 I CA -0.994 60.200 61.300 -0.176 0.000 1.001 36 I CB 1.063 38.984 38.000 -0.132 0.000 1.245 36 I HN -0.189 nan 8.210 nan 0.000 0.485 37 G N 1.893 110.640 108.800 -0.088 0.000 2.807 37 G HA2 0.117 4.077 3.960 -0.000 0.000 0.207 37 G HA3 0.117 4.077 3.960 -0.000 0.000 0.207 37 G C 0.702 175.534 174.900 -0.114 0.000 1.151 37 G CA -0.126 44.925 45.100 -0.082 0.000 0.800 37 G HN 0.458 nan 8.290 nan 0.000 0.523 38 I N 0.969 121.447 120.570 -0.154 0.000 2.821 38 I HA -0.029 4.141 4.170 -0.000 0.000 0.294 38 I C 0.238 176.170 176.117 -0.309 0.000 1.210 38 I CA 0.389 61.503 61.300 -0.309 0.000 1.430 38 I CB 0.689 38.418 38.000 -0.453 0.000 1.356 38 I HN -0.007 nan 8.210 nan 0.000 0.563 39 E N 6.962 126.950 120.200 -0.353 0.000 2.070 39 E HA 0.100 4.450 4.350 -0.000 0.000 0.261 39 E C -0.228 176.232 176.600 -0.234 0.000 0.926 39 E CA -0.384 55.897 56.400 -0.197 0.000 0.760 39 E CB 0.656 30.288 29.700 -0.115 0.000 1.133 39 E HN 0.472 nan 8.360 nan 0.000 0.420 40 W N 2.115 123.410 121.300 -0.009 0.000 2.800 40 W HA 0.033 4.693 4.660 0.000 0.000 0.249 40 W C 0.948 177.465 176.519 -0.003 0.000 1.294 40 W CA -0.259 57.085 57.345 -0.002 0.000 1.402 40 W CB 0.032 29.494 29.460 0.002 0.000 1.126 40 W HN 0.536 nan 8.180 nan 0.000 0.652 41 N N 0.737 119.535 118.700 0.163 0.000 2.688 41 N HA -0.148 4.592 4.740 -0.000 0.000 0.258 41 N C -2.052 173.523 175.510 0.109 0.000 1.016 41 N CA 0.612 53.722 53.050 0.099 0.000 0.747 41 N CB -0.648 37.870 38.487 0.052 0.000 0.895 41 N HN 0.060 nan 8.380 nan 0.000 0.543 42 P HA 0.092 nan 4.420 nan 0.000 0.274 42 P C -0.104 177.224 177.300 0.047 0.000 1.260 42 P CA -0.376 62.770 63.100 0.077 0.000 0.793 42 P CB 0.541 32.277 31.700 0.060 0.000 1.048 43 S N 0.659 116.377 115.700 0.030 0.000 2.549 43 S HA 0.164 4.634 4.470 -0.000 0.000 0.279 43 S C -1.064 173.545 174.600 0.016 0.000 1.321 43 S CA -1.250 56.962 58.200 0.020 0.000 1.054 43 S CB -0.118 63.090 63.200 0.013 0.000 0.899 43 S HN 0.308 nan 8.310 nan 0.000 0.497 44 P HA -0.043 nan 4.420 nan 0.000 0.219 44 P C 0.883 178.189 177.300 0.010 0.000 1.150 44 P CA 0.394 63.502 63.100 0.012 0.000 0.814 44 P CB -0.308 31.398 31.700 0.009 0.000 0.787 45 V N 1.008 120.927 119.914 0.008 0.000 2.539 45 V HA 0.246 4.366 4.120 -0.000 0.000 0.300 45 V C 1.468 177.565 176.094 0.006 0.000 1.019 45 V CA 1.449 63.753 62.300 0.007 0.000 1.160 45 V CB -0.733 31.093 31.823 0.005 0.000 0.901 45 V HN 0.628 nan 8.190 nan 0.000 0.481 46 G N 5.534 114.338 108.800 0.007 0.000 2.299 46 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.237 46 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.237 46 G C 0.993 175.897 174.900 0.007 0.000 1.027 46 G CA 0.997 46.100 45.100 0.006 0.000 0.619 46 G HN 1.376 nan 8.290 nan 0.000 0.513 47 R N -0.293 120.212 120.500 0.008 0.000 2.316 47 R HA 0.585 4.925 4.340 -0.000 0.000 0.201 47 R C 0.368 176.676 176.300 0.012 0.000 0.888 47 R CA 0.574 56.679 56.100 0.009 0.000 1.041 47 R CB 0.418 30.724 30.300 0.010 0.000 1.115 47 R HN 0.368 nan 8.270 nan 0.000 0.559 48 V N 2.349 122.271 119.914 0.014 0.000 2.435 48 V HA 0.304 4.424 4.120 -0.000 0.000 0.290 48 V C -0.442 175.663 176.094 0.018 0.000 1.030 48 V CA -0.720 61.590 62.300 0.016 0.000 0.881 48 V CB 1.816 33.649 31.823 0.016 0.000 0.983 48 V HN 0.235 nan 8.190 nan 0.000 0.445 49 T N 6.032 120.598 114.554 0.020 0.000 2.762 49 T HA 0.350 4.700 4.350 -0.000 0.000 0.303 49 T C -2.039 172.680 174.700 0.032 0.000 0.977 49 T CA -0.923 61.191 62.100 0.024 0.000 0.961 49 T CB 0.563 69.444 68.868 0.021 0.000 0.944 49 T HN 0.597 nan 8.240 nan 0.000 0.481 50 P HA 0.216 nan 4.420 nan 0.000 0.268 50 P C -0.409 176.930 177.300 0.066 0.000 1.204 50 P CA -0.331 62.802 63.100 0.055 0.000 0.768 50 P CB 1.005 32.742 31.700 0.060 0.000 0.842 51 K N 1.537 121.988 120.400 0.084 0.000 2.156 51 K HA 0.285 4.605 4.320 -0.000 0.000 0.250 51 K C -0.024 176.658 176.600 0.136 0.000 0.955 51 K CA -0.921 55.418 56.287 0.086 0.000 0.855 51 K CB 1.340 33.883 32.500 0.072 0.000 1.101 51 K HN 0.376 nan 8.250 nan 0.000 0.434 52 E N 2.124 122.374 120.200 0.082 0.000 2.376 52 E HA -0.061 4.289 4.350 -0.000 0.000 0.266 52 E C 0.169 176.817 176.600 0.080 0.000 1.009 52 E CA 0.203 56.624 56.400 0.035 0.000 0.902 52 E CB 0.328 29.996 29.700 -0.054 0.000 0.972 52 E HN 0.570 nan 8.360 nan 0.000 0.439 53 W N 4.955 126.256 121.300 0.001 0.000 3.177 53 W HA 0.372 5.032 4.660 -0.000 0.000 0.309 53 W C 0.186 176.705 176.519 0.001 0.000 1.224 53 W CA -0.322 57.023 57.345 0.001 0.000 1.718 53 W CB -0.457 29.003 29.460 0.001 0.000 1.078 53 W HN 0.610 nan 8.180 nan 0.000 0.618 54 R N 0.000 120.165 120.500 -0.558 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.814 56.100 -0.477 0.000 0.921 54 R CB 0.000 30.195 30.300 -0.175 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535