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 1lcd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKPVTLYDVA EYAGVSYQTV SRVVNQASHV SAKTREKVEA AMAELNYIPN DATA SEQUENCE R 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.034 0.000 1.302 2 K N 3.659 124.042 120.400 -0.028 0.000 2.364 2 K HA -0.073 nan 4.320 nan 0.000 0.265 2 K C -1.299 175.283 176.600 -0.030 0.000 1.189 2 K CA -0.347 55.925 56.287 -0.026 0.000 1.224 2 K CB 0.539 33.023 32.500 -0.025 0.000 0.813 2 K HN 0.045 8.279 8.250 -0.027 0.000 0.490 3 P HA 0.066 nan 4.420 nan 0.000 0.256 3 P C -1.570 175.728 177.300 -0.004 0.000 1.689 3 P CA -0.753 62.330 63.100 -0.027 0.000 1.124 3 P CB -0.372 31.314 31.700 -0.023 0.000 1.766 4 V N 5.738 125.648 119.914 -0.007 0.000 2.381 4 V HA 0.035 nan 4.120 nan 0.000 0.257 4 V C 0.226 176.412 176.094 0.154 0.000 1.057 4 V CA -0.422 61.916 62.300 0.063 0.000 1.013 4 V CB -1.541 30.318 31.823 0.061 0.000 1.069 4 V HN -0.223 7.924 8.190 -0.042 0.017 0.484 5 T N 4.118 118.800 114.554 0.213 0.000 2.788 5 T HA 0.315 nan 4.350 nan 0.000 0.287 5 T C 1.196 176.165 174.700 0.448 0.000 1.007 5 T CA -0.839 61.468 62.100 0.345 0.000 1.005 5 T CB 1.776 70.838 68.868 0.322 0.000 1.012 5 T HN 0.301 9.023 8.240 0.161 -0.386 0.530 6 L N 0.121 121.584 121.223 0.399 0.000 2.051 6 L HA -0.482 nan 4.340 nan 0.000 0.214 6 L C 1.880 178.868 176.870 0.197 0.000 1.076 6 L CA 3.760 58.667 54.840 0.112 0.000 0.758 6 L CB -0.500 41.602 42.059 0.072 0.000 0.890 6 L HN 0.472 8.979 8.230 0.462 0.000 0.433 7 Y N -3.264 117.104 120.300 0.113 0.000 2.193 7 Y HA -0.553 nan 4.550 nan 0.000 0.285 7 Y C 2.296 178.245 175.900 0.082 0.000 1.166 7 Y CA 3.496 61.646 58.100 0.083 0.000 1.181 7 Y CB -1.130 37.320 38.460 -0.016 0.000 0.976 7 Y HN 0.008 8.611 8.280 0.557 0.011 0.520 8 D N -0.921 119.631 120.400 0.253 0.000 2.084 8 D HA -0.246 nan 4.640 nan 0.000 0.196 8 D C 2.413 178.807 176.300 0.158 0.000 0.985 8 D CA 3.917 58.016 54.000 0.165 0.000 0.826 8 D CB -0.022 40.859 40.800 0.134 0.000 0.978 8 D HN -0.573 7.950 8.370 0.281 0.016 0.456 9 V N -2.940 117.056 119.914 0.138 0.000 2.343 9 V HA -0.259 nan 4.120 nan 0.000 0.247 9 V C 1.792 177.971 176.094 0.142 0.000 1.051 9 V CA 3.201 65.567 62.300 0.110 0.000 1.036 9 V CB -1.468 30.364 31.823 0.015 0.000 0.654 9 V HN -0.673 7.608 8.190 0.152 0.000 0.451 10 A N 0.417 123.306 122.820 0.115 0.000 1.858 10 A HA -0.410 nan 4.320 nan 0.000 0.216 10 A C 1.876 179.537 177.584 0.128 0.000 1.190 10 A CA 3.531 55.630 52.037 0.104 0.000 0.617 10 A CB -0.810 18.259 19.000 0.115 0.000 0.827 10 A HN 0.371 8.591 8.150 0.117 0.000 0.443 11 E N -1.589 118.708 120.200 0.161 0.000 2.070 11 E HA -0.380 nan 4.350 nan 0.000 0.197 11 E C 2.441 179.126 176.600 0.143 0.000 1.004 11 E CA 2.865 59.352 56.400 0.145 0.000 0.805 11 E CB -0.049 29.740 29.700 0.149 0.000 0.744 11 E HN 0.090 8.457 8.360 0.185 0.103 0.451 12 Y N -0.966 119.361 120.300 0.045 0.000 2.242 12 Y HA -0.314 nan 4.550 nan 0.000 0.291 12 Y C 0.155 176.071 175.900 0.026 0.000 1.137 12 Y CA 2.385 60.505 58.100 0.034 0.000 1.181 12 Y CB 0.212 38.696 38.460 0.039 0.000 0.989 12 Y HN -0.754 7.722 8.280 0.328 0.000 0.527 13 A N -4.145 118.756 122.820 0.135 0.000 1.897 13 A HA -0.118 nan 4.320 nan 0.000 0.215 13 A C 0.056 177.632 177.584 -0.014 0.000 1.181 13 A CA 1.268 53.335 52.037 0.051 0.000 0.620 13 A CB 1.278 20.330 19.000 0.087 0.000 0.821 13 A HN 0.005 8.186 8.150 0.226 0.105 0.443 14 G N -4.580 104.223 108.800 0.006 0.000 2.186 14 G HA2 -0.168 nan 3.960 nan 0.000 0.130 14 G HA3 -0.168 nan 3.960 nan 0.000 0.130 14 G C -0.888 174.018 174.900 0.011 0.000 1.031 14 G CA -0.240 44.859 45.100 -0.003 0.000 0.697 14 G HN -0.449 7.863 8.290 0.036 0.000 0.494 15 V N -5.670 114.260 119.914 0.026 0.000 3.159 15 V HA 0.619 nan 4.120 nan 0.000 0.308 15 V C -1.304 174.814 176.094 0.039 0.000 1.190 15 V CA -2.853 59.459 62.300 0.019 0.000 1.037 15 V CB 3.324 35.148 31.823 0.002 0.000 1.060 15 V HN -0.428 7.787 8.190 0.042 0.000 0.437 16 S N 0.256 115.967 115.700 0.019 0.000 2.584 16 S HA 0.232 nan 4.470 nan 0.000 0.273 16 S C 1.020 175.614 174.600 -0.009 0.000 1.311 16 S CA -0.743 57.478 58.200 0.034 0.000 1.034 16 S CB 2.688 65.887 63.200 -0.002 0.000 0.939 16 S HN 0.244 8.553 8.310 -0.001 0.000 0.513 17 Y N 4.595 124.840 120.300 -0.091 0.000 2.298 17 Y HA -0.401 nan 4.550 nan 0.000 0.287 17 Y C 1.526 177.308 175.900 -0.197 0.000 1.164 17 Y CA 3.445 61.418 58.100 -0.212 0.000 1.229 17 Y CB -0.832 37.308 38.460 -0.533 0.000 0.977 17 Y HN 0.523 8.956 8.280 0.256 0.000 0.538 18 Q N -1.411 117.893 119.800 -0.826 0.000 2.030 18 Q HA -0.292 nan 4.340 nan 0.000 0.204 18 Q C 2.636 178.439 176.000 -0.328 0.000 0.986 18 Q CA 3.626 59.029 55.803 -0.667 0.000 0.843 18 Q CB -0.986 27.477 28.738 -0.458 0.000 0.904 18 Q HN 0.321 8.152 8.270 -0.727 0.003 0.420 19 T N 3.470 117.897 114.554 -0.212 0.000 2.737 19 T HA -0.281 nan 4.350 nan 0.000 0.265 19 T C 2.095 176.727 174.700 -0.113 0.000 1.038 19 T CA 4.697 66.728 62.100 -0.117 0.000 1.144 19 T CB -0.382 68.443 68.868 -0.071 0.000 0.866 19 T HN -0.600 7.517 8.240 -0.206 0.000 0.434 20 V N 1.269 121.111 119.914 -0.121 0.000 2.490 20 V HA -0.381 nan 4.120 nan 0.000 0.250 20 V C 1.682 177.680 176.094 -0.159 0.000 1.061 20 V CA 3.932 66.154 62.300 -0.129 0.000 1.064 20 V CB -0.999 30.759 31.823 -0.108 0.000 0.670 20 V HN -0.287 7.837 8.190 -0.109 0.000 0.461 21 S N 0.074 115.670 115.700 -0.174 0.000 2.348 21 S HA -0.303 nan 4.470 nan 0.000 0.221 21 S C 1.630 176.162 174.600 -0.114 0.000 1.033 21 S CA 3.491 61.601 58.200 -0.149 0.000 1.010 21 S CB 0.153 63.229 63.200 -0.208 0.000 0.891 21 S HN 0.099 8.170 8.310 -0.214 0.110 0.442 22 R N -0.319 120.109 120.500 -0.119 0.000 2.328 22 R HA -0.081 nan 4.340 nan 0.000 0.206 22 R C 2.116 178.372 176.300 -0.073 0.000 0.990 22 R CA 1.668 57.717 56.100 -0.085 0.000 1.085 22 R CB -0.637 29.616 30.300 -0.078 0.000 0.998 22 R HN 0.110 8.184 8.270 -0.151 0.105 0.484 23 V N 0.195 120.061 119.914 -0.079 0.000 2.535 23 V HA -0.135 nan 4.120 nan 0.000 0.246 23 V C 1.159 177.222 176.094 -0.052 0.000 1.045 23 V CA 2.947 65.207 62.300 -0.066 0.000 1.058 23 V CB -0.303 31.475 31.823 -0.076 0.000 0.689 23 V HN -0.163 7.853 8.190 -0.094 0.118 0.461 24 V N -1.799 118.082 119.914 -0.056 0.000 2.326 24 V HA 0.003 nan 4.120 nan 0.000 0.238 24 V C 0.438 176.520 176.094 -0.019 0.000 1.038 24 V CA 1.667 63.951 62.300 -0.027 0.000 1.032 24 V CB 0.725 32.533 31.823 -0.026 0.000 0.675 24 V HN -0.307 7.730 8.190 -0.074 0.109 0.467 25 N N -1.409 117.275 118.700 -0.027 0.000 2.225 25 N HA 0.215 nan 4.740 nan 0.000 0.298 25 N C -1.191 174.298 175.510 -0.036 0.000 1.076 25 N CA -0.786 52.251 53.050 -0.022 0.000 0.792 25 N CB 2.374 40.857 38.487 -0.006 0.000 1.498 25 N HN 0.139 8.390 8.380 -0.040 0.105 0.474 26 Q N -0.418 119.364 119.800 -0.030 0.000 2.487 26 Q HA -0.280 nan 4.340 nan 0.000 0.279 26 Q C -1.532 174.443 176.000 -0.042 0.000 1.228 26 Q CA 0.795 56.579 55.803 -0.033 0.000 0.873 26 Q CB -0.705 28.013 28.738 -0.034 0.000 1.260 26 Q HN 0.338 8.594 8.270 -0.022 0.000 0.471 27 A N -1.543 121.249 122.820 -0.046 0.000 2.526 27 A HA -0.048 nan 4.320 nan 0.000 0.267 27 A C -0.937 176.597 177.584 -0.082 0.000 1.095 27 A CA 0.712 52.714 52.037 -0.059 0.000 0.775 27 A CB 0.075 19.044 19.000 -0.052 0.000 1.036 27 A HN -0.111 8.016 8.150 -0.038 0.000 0.510 28 S N 2.394 118.032 115.700 -0.103 0.000 2.606 28 S HA -0.014 nan 4.470 nan 0.000 0.290 28 S C -1.555 172.943 174.600 -0.169 0.000 1.103 28 S CA 0.552 58.631 58.200 -0.201 0.000 0.870 28 S CB 1.197 64.311 63.200 -0.143 0.000 1.077 28 S HN -0.273 7.987 8.310 -0.082 0.000 0.448 29 H N 0.039 119.087 119.070 -0.037 0.000 2.750 29 H HA -0.236 nan 4.556 nan 0.000 0.327 29 H C -2.303 172.999 175.328 -0.042 0.000 1.199 29 H CA 0.638 56.663 56.048 -0.038 0.000 1.149 29 H CB -1.562 28.177 29.762 -0.040 0.000 1.543 29 H HN 0.133 7.979 8.280 -0.723 0.000 0.427 30 V N 1.666 121.569 119.914 -0.019 0.000 2.445 30 V HA 0.334 nan 4.120 nan 0.000 0.283 30 V C -1.708 174.375 176.094 -0.017 0.000 1.014 30 V CA -0.840 61.450 62.300 -0.016 0.000 0.852 30 V CB 1.683 33.485 31.823 -0.034 0.000 1.021 30 V HN -0.350 7.797 8.190 -0.072 0.000 0.435 31 S N 7.708 123.408 115.700 0.000 0.000 2.681 31 S HA 0.385 nan 4.470 nan 0.000 0.270 31 S C 0.649 175.246 174.600 -0.004 0.000 1.209 31 S CA -0.807 57.394 58.200 0.002 0.000 0.988 31 S CB 1.740 64.950 63.200 0.016 0.000 1.006 31 S HN -0.004 8.307 8.310 0.003 0.000 0.558 32 A N 2.739 125.557 122.820 -0.003 0.000 1.852 32 A HA -0.227 nan 4.320 nan 0.000 0.217 32 A C 2.063 179.644 177.584 -0.005 0.000 1.215 32 A CA 3.702 55.736 52.037 -0.005 0.000 0.641 32 A CB -0.408 18.590 19.000 -0.004 0.000 0.838 32 A HN 0.454 8.603 8.150 -0.001 0.000 0.450 33 K N -2.671 117.727 120.400 -0.004 0.000 2.155 33 K HA -0.130 nan 4.320 nan 0.000 0.203 33 K C 1.575 178.173 176.600 -0.005 0.000 1.052 33 K CA 2.938 59.223 56.287 -0.004 0.000 0.948 33 K CB -0.511 31.985 32.500 -0.006 0.000 0.728 33 K HN 0.314 8.562 8.250 -0.003 0.000 0.448 34 T N -2.515 112.037 114.554 -0.004 0.000 2.777 34 T HA -0.193 nan 4.350 nan 0.000 0.266 34 T C 2.125 176.822 174.700 -0.005 0.000 1.040 34 T CA 3.396 65.493 62.100 -0.004 0.000 1.141 34 T CB -0.866 68.000 68.868 -0.004 0.000 0.868 34 T HN -0.088 8.149 8.240 -0.003 0.000 0.444 35 R N 1.698 122.193 120.500 -0.008 0.000 2.081 35 R HA -0.360 nan 4.340 nan 0.000 0.235 35 R C 1.838 178.136 176.300 -0.003 0.000 1.131 35 R CA 3.556 59.649 56.100 -0.011 0.000 0.960 35 R CB -0.110 30.181 30.300 -0.016 0.000 0.856 35 R HN 0.430 8.593 8.270 -0.008 0.102 0.436 36 E N -0.528 119.671 120.200 -0.001 0.000 2.118 36 E HA -0.378 nan 4.350 nan 0.000 0.195 36 E C 2.556 179.163 176.600 0.012 0.000 0.992 36 E CA 3.297 59.700 56.400 0.004 0.000 0.804 36 E CB -0.373 29.328 29.700 0.002 0.000 0.741 36 E HN -0.123 8.235 8.360 -0.003 0.000 0.458 37 K N -1.387 119.018 120.400 0.009 0.000 2.097 37 K HA -0.197 nan 4.320 nan 0.000 0.206 37 K C 2.577 179.202 176.600 0.042 0.000 1.049 37 K CA 2.601 58.899 56.287 0.018 0.000 0.933 37 K CB -0.393 32.109 32.500 0.003 0.000 0.717 37 K HN 0.338 8.481 8.250 0.003 0.108 0.442 38 V N -0.291 119.638 119.914 0.025 0.000 2.453 38 V HA -0.345 nan 4.120 nan 0.000 0.247 38 V C 1.997 178.105 176.094 0.024 0.000 1.048 38 V CA 4.379 66.690 62.300 0.020 0.000 1.049 38 V CB -1.008 30.806 31.823 -0.015 0.000 0.672 38 V HN -0.196 7.921 8.190 0.011 0.079 0.457 39 E N -0.642 119.571 120.200 0.021 0.000 2.150 39 E HA -0.373 nan 4.350 nan 0.000 0.193 39 E C 2.233 178.858 176.600 0.041 0.000 0.985 39 E CA 3.002 59.417 56.400 0.024 0.000 0.814 39 E CB -0.229 29.480 29.700 0.016 0.000 0.752 39 E HN 0.109 8.477 8.360 0.014 0.000 0.466 40 A N -1.014 121.839 122.820 0.054 0.000 1.828 40 A HA -0.213 nan 4.320 nan 0.000 0.215 40 A C 1.941 179.596 177.584 0.118 0.000 1.203 40 A CA 2.692 54.778 52.037 0.080 0.000 0.614 40 A CB -0.629 18.417 19.000 0.078 0.000 0.844 40 A HN -0.005 8.173 8.150 0.046 0.000 0.445 41 A N -0.555 122.362 122.820 0.163 0.000 1.881 41 A HA -0.454 nan 4.320 nan 0.000 0.219 41 A C 2.206 179.835 177.584 0.076 0.000 1.215 41 A CA 3.082 55.230 52.037 0.184 0.000 0.648 41 A CB -0.787 18.341 19.000 0.214 0.000 0.832 41 A HN -0.083 8.164 8.150 0.161 0.000 0.455 42 M N -3.474 116.165 119.600 0.064 0.000 2.195 42 M HA -0.389 nan 4.480 nan 0.000 0.254 42 M C 1.822 178.160 176.300 0.063 0.000 1.083 42 M CA 1.854 57.196 55.300 0.070 0.000 1.069 42 M CB -1.449 31.185 32.600 0.057 0.000 1.364 42 M HN 0.333 8.655 8.290 0.053 0.000 0.403 43 A N -2.852 119.998 122.820 0.050 0.000 1.887 43 A HA -0.001 nan 4.320 nan 0.000 0.210 43 A C 1.718 179.313 177.584 0.018 0.000 1.221 43 A CA 1.353 53.412 52.037 0.037 0.000 0.635 43 A CB 0.162 19.186 19.000 0.040 0.000 0.881 43 A HN -0.092 7.948 8.150 0.059 0.146 0.456 44 E N -1.917 118.301 120.200 0.030 0.000 2.160 44 E HA -0.229 nan 4.350 nan 0.000 0.195 44 E C 0.230 176.720 176.600 -0.185 0.000 0.991 44 E CA 2.225 58.618 56.400 -0.011 0.000 0.810 44 E CB 0.461 30.256 29.700 0.158 0.000 0.742 44 E HN -0.434 7.970 8.360 0.072 0.000 0.466 45 L N -3.529 117.572 121.223 -0.203 0.000 2.342 45 L HA 0.244 nan 4.340 nan 0.000 0.271 45 L C -1.264 175.586 176.870 -0.034 0.000 1.008 45 L CA -1.644 53.093 54.840 -0.172 0.000 0.818 45 L CB 2.321 44.245 42.059 -0.225 0.000 1.296 45 L HN -0.256 7.779 8.230 -0.133 0.115 0.427 46 N N 0.395 119.082 118.700 -0.022 0.000 3.083 46 N HA -0.042 nan 4.740 nan 0.000 0.260 46 N C -1.375 174.137 175.510 0.004 0.000 1.163 46 N CA -1.301 51.752 53.050 0.005 0.000 1.060 46 N CB -1.373 37.104 38.487 -0.017 0.000 1.345 46 N HN 0.201 8.553 8.380 -0.046 0.000 0.515 47 Y N 2.701 122.987 120.300 -0.023 0.000 2.895 47 Y HA -0.297 nan 4.550 nan 0.000 0.334 47 Y C -0.759 175.142 175.900 0.002 0.000 1.261 47 Y CA 0.683 58.780 58.100 -0.005 0.000 1.560 47 Y CB 0.537 39.000 38.460 0.006 0.000 1.253 47 Y HN -0.580 7.755 8.280 0.197 0.063 0.582 48 I N 9.595 129.627 120.570 -0.897 0.000 2.371 48 I HA 0.271 nan 4.170 nan 0.000 0.282 48 I C -2.043 173.536 176.117 -0.897 0.000 1.031 48 I CA -3.193 57.711 61.300 -0.661 0.000 1.180 48 I CB 0.821 38.645 38.000 -0.293 0.000 1.336 48 I HN 0.198 7.928 8.210 -0.800 0.000 0.467 49 P HA -0.112 nan 4.420 nan 0.000 0.258 49 P C -1.025 176.223 177.300 -0.087 0.000 1.187 49 P CA 1.518 64.466 63.100 -0.254 0.000 0.767 49 P CB -0.284 31.372 31.700 -0.074 0.000 0.770 50 N N -0.343 118.376 118.700 0.032 0.000 2.938 50 N HA -0.342 nan 4.740 nan 0.000 0.195 50 N C -0.220 175.312 175.510 0.037 0.000 0.990 50 N CA 1.590 54.671 53.050 0.050 0.000 1.020 50 N CB -0.155 38.349 38.487 0.029 0.000 0.986 50 N HN 0.477 8.935 8.380 0.131 0.000 0.575 51 R N 0.000 120.497 120.500 -0.005 0.000 2.786 51 R HA 0.000 nan 4.340 nan 0.000 0.208 51 R CA 0.000 56.103 56.100 0.005 0.000 0.921 51 R CB 0.000 30.286 30.300 -0.023 0.000 0.687 51 R HN 0.000 8.172 8.270 -0.069 0.057 0.535