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 1lgc_1_D DATA FIRST_RESID 1 DATA SEQUENCE ETSYTLNEVV PLKEFVPEWV RIGFSATTGA EFAAHEVLSW YFNSELSV 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.605 176.600 0.009 0.000 1.382 1 E CA 0.000 56.407 56.400 0.012 0.000 0.976 1 E CB 0.000 29.702 29.700 0.003 0.000 0.812 2 T N 2.152 116.722 114.554 0.026 0.000 3.335 2 T HA 0.372 4.722 4.350 0.000 0.000 0.321 2 T C -0.792 173.937 174.700 0.048 0.000 0.960 2 T CA -0.595 61.512 62.100 0.012 0.000 1.034 2 T CB 1.570 70.475 68.868 0.063 0.000 1.040 2 T HN 0.192 nan 8.240 nan 0.000 0.454 3 S N 1.805 117.471 115.700 -0.057 0.000 2.664 3 S HA 0.855 5.325 4.470 0.000 0.000 0.304 3 S C -1.448 173.040 174.600 -0.187 0.000 1.099 3 S CA -0.817 57.390 58.200 0.011 0.000 1.003 3 S CB 0.997 64.202 63.200 0.008 0.000 1.092 3 S HN 0.608 nan 8.310 nan 0.000 0.525 4 Y N 0.033 120.338 120.300 0.009 0.000 2.433 4 Y HA 0.550 5.100 4.550 0.000 0.000 0.337 4 Y C 0.216 176.123 175.900 0.012 0.000 1.026 4 Y CA -0.607 57.498 58.100 0.009 0.000 1.037 4 Y CB 2.233 40.698 38.460 0.008 0.000 1.245 4 Y HN 0.532 nan 8.280 nan 0.000 0.443 5 T N 3.941 118.571 114.554 0.127 0.000 2.906 5 T HA 0.752 5.103 4.350 0.000 0.000 0.295 5 T C -1.977 172.768 174.700 0.074 0.000 1.075 5 T CA -0.656 61.495 62.100 0.085 0.000 1.005 5 T CB 1.838 70.733 68.868 0.045 0.000 1.136 5 T HN 0.438 nan 8.240 nan 0.000 0.498 6 L N 3.526 124.785 121.223 0.059 0.000 2.830 6 L HA 0.443 4.783 4.340 0.000 0.000 0.259 6 L C -1.889 175.004 176.870 0.038 0.000 0.943 6 L CA -0.591 54.277 54.840 0.046 0.000 0.997 6 L CB 1.333 43.422 42.059 0.049 0.000 1.427 6 L HN 0.724 nan 8.230 nan 0.000 0.456 7 N N 3.004 121.722 118.700 0.030 0.000 2.531 7 N HA 0.480 5.220 4.740 0.000 0.000 0.268 7 N C -0.899 174.624 175.510 0.023 0.000 1.023 7 N CA -0.491 52.576 53.050 0.028 0.000 0.896 7 N CB 2.319 40.822 38.487 0.026 0.000 1.233 7 N HN 0.603 nan 8.380 nan 0.000 0.512 8 E N 1.521 121.734 120.200 0.022 0.000 2.249 8 E HA 0.478 4.828 4.350 0.000 0.000 0.263 8 E C -1.252 175.362 176.600 0.023 0.000 0.950 8 E CA -0.857 55.554 56.400 0.018 0.000 0.827 8 E CB 1.890 31.596 29.700 0.010 0.000 1.220 8 E HN 0.302 nan 8.360 nan 0.000 0.411 9 V N 3.057 122.987 119.914 0.027 0.000 2.407 9 V HA 0.503 4.623 4.120 0.000 0.000 0.278 9 V C -0.647 175.480 176.094 0.054 0.000 1.037 9 V CA -0.480 61.842 62.300 0.038 0.000 0.900 9 V CB 1.189 33.034 31.823 0.037 0.000 0.983 9 V HN 0.490 nan 8.190 nan 0.000 0.459 10 V N 8.034 127.992 119.914 0.072 0.000 2.655 10 V HA 0.610 4.730 4.120 0.000 0.000 0.301 10 V C -2.441 173.757 176.094 0.173 0.000 1.082 10 V CA -1.402 60.971 62.300 0.122 0.000 0.899 10 V CB 2.726 34.581 31.823 0.053 0.000 1.014 10 V HN 0.874 nan 8.190 nan 0.000 0.429 11 P HA 0.344 nan 4.420 nan 0.000 0.283 11 P C 0.973 178.405 177.300 0.219 0.000 1.412 11 P CA -0.311 62.883 63.100 0.156 0.000 0.912 11 P CB 1.452 33.187 31.700 0.058 0.000 1.132 12 L N 2.113 123.438 121.223 0.170 0.000 2.079 12 L HA -0.224 4.116 4.340 0.000 0.000 0.210 12 L C 2.623 179.540 176.870 0.079 0.000 1.081 12 L CA 1.612 56.559 54.840 0.179 0.000 0.752 12 L CB -0.626 41.491 42.059 0.096 0.000 0.896 12 L HN 0.411 nan 8.230 nan 0.000 0.433 13 K N 0.510 120.903 120.400 -0.011 0.000 2.000 13 K HA -0.252 4.068 4.320 0.000 0.000 0.218 13 K C 1.887 178.388 176.600 -0.166 0.000 1.053 13 K CA 1.876 58.119 56.287 -0.073 0.000 0.946 13 K CB -0.090 32.363 32.500 -0.079 0.000 0.723 13 K HN 0.169 nan 8.250 nan 0.000 0.446 14 E N -0.573 119.418 120.200 -0.347 0.000 2.396 14 E HA -0.167 4.183 4.350 0.000 0.000 0.200 14 E C 1.542 177.639 176.600 -0.839 0.000 1.023 14 E CA 1.116 57.123 56.400 -0.655 0.000 0.857 14 E CB -0.028 29.099 29.700 -0.956 0.000 0.775 14 E HN 0.398 nan 8.360 nan 0.000 0.525 15 F N -0.778 119.173 119.950 0.002 0.000 2.463 15 F HA 0.048 4.575 4.527 0.000 0.000 0.271 15 F C 1.117 176.921 175.800 0.006 0.000 0.888 15 F CA -0.332 57.671 58.000 0.005 0.000 1.149 15 F CB -0.475 38.529 39.000 0.006 0.000 1.071 15 F HN -0.256 nan 8.300 nan 0.000 0.802 16 V N -0.340 119.688 119.914 0.189 0.000 2.785 16 V HA 0.535 4.655 4.120 0.000 0.000 0.300 16 V C -2.413 173.715 176.094 0.056 0.000 1.062 16 V CA -2.145 60.219 62.300 0.108 0.000 1.029 16 V CB 0.499 32.377 31.823 0.092 0.000 1.024 16 V HN -0.101 nan 8.190 nan 0.000 0.477 17 P HA 0.259 nan 4.420 nan 0.000 0.274 17 P C 0.740 178.047 177.300 0.012 0.000 1.260 17 P CA -0.339 62.789 63.100 0.047 0.000 0.793 17 P CB 0.548 32.295 31.700 0.079 0.000 1.048 18 E N -0.626 119.575 120.200 0.001 0.000 2.051 18 E HA -0.144 4.206 4.350 0.000 0.000 0.192 18 E C -0.186 176.226 176.600 -0.312 0.000 0.991 18 E CA 1.238 57.555 56.400 -0.139 0.000 0.799 18 E CB -0.102 29.538 29.700 -0.099 0.000 0.748 18 E HN 0.442 nan 8.360 nan 0.000 0.449 19 W N 1.416 122.723 121.300 0.011 0.000 2.349 19 W HA 0.313 4.973 4.660 0.000 0.000 0.309 19 W C -0.235 176.288 176.519 0.007 0.000 1.083 19 W CA -0.681 56.669 57.345 0.007 0.000 1.224 19 W CB 1.092 30.552 29.460 0.001 0.000 1.256 19 W HN -0.206 nan 8.180 nan 0.000 0.461 20 V N 0.928 120.925 119.914 0.138 0.000 3.126 20 V HA 0.685 4.805 4.120 0.000 0.000 0.314 20 V C -0.716 175.425 176.094 0.079 0.000 1.138 20 V CA -1.853 60.502 62.300 0.092 0.000 1.034 20 V CB 2.141 33.988 31.823 0.041 0.000 1.075 20 V HN 0.491 nan 8.190 nan 0.000 0.442 21 R N 1.167 121.689 120.500 0.037 0.000 2.476 21 R HA 0.720 5.060 4.340 0.000 0.000 0.305 21 R C -0.824 175.452 176.300 -0.039 0.000 0.965 21 R CA -0.631 55.469 56.100 -0.000 0.000 0.867 21 R CB 1.723 32.032 30.300 0.014 0.000 1.176 21 R HN 0.949 nan 8.270 nan 0.000 0.447 22 I N 0.166 120.671 120.570 -0.109 0.000 2.566 22 I HA 0.915 5.085 4.170 0.000 0.000 0.303 22 I C 0.152 176.223 176.117 -0.076 0.000 0.983 22 I CA -0.406 60.815 61.300 -0.131 0.000 1.235 22 I CB 2.075 39.898 38.000 -0.295 0.000 1.386 22 I HN 0.644 nan 8.210 nan 0.000 0.494 23 G N 3.093 111.804 108.800 -0.147 0.000 2.428 23 G HA2 0.521 4.481 3.960 0.000 0.000 0.304 23 G HA3 0.521 4.481 3.960 0.000 0.000 0.304 23 G C -1.754 172.845 174.900 -0.503 0.000 1.303 23 G CA -0.742 44.183 45.100 -0.293 0.000 0.825 23 G HN 0.498 nan 8.290 nan 0.000 0.484 24 F N -0.009 119.773 119.950 -0.281 0.000 2.509 24 F HA 0.899 5.426 4.527 0.000 0.000 0.334 24 F C 0.763 176.464 175.800 -0.165 0.000 1.060 24 F CA -0.777 57.058 58.000 -0.275 0.000 0.997 24 F CB 2.263 41.032 39.000 -0.385 0.000 1.271 24 F HN 0.577 nan 8.300 nan 0.000 0.488 25 S N 0.087 115.835 115.700 0.080 0.000 2.565 25 S HA 0.898 5.368 4.470 0.000 0.000 0.269 25 S C -1.744 172.804 174.600 -0.087 0.000 1.153 25 S CA -0.149 58.046 58.200 -0.009 0.000 0.835 25 S CB 1.472 64.660 63.200 -0.020 0.000 1.122 25 S HN 1.272 nan 8.310 nan 0.000 0.462 26 A N 1.586 124.337 122.820 -0.115 0.000 2.605 26 A HA 0.881 5.201 4.320 0.000 0.000 0.294 26 A C -0.407 177.085 177.584 -0.153 0.000 1.062 26 A CA -0.113 51.772 52.037 -0.254 0.000 0.682 26 A CB 1.095 19.922 19.000 -0.287 0.000 1.278 26 A HN 1.712 nan 8.150 nan 0.000 0.410 27 T N -1.718 112.725 114.554 -0.184 0.000 2.731 27 T HA 0.939 5.289 4.350 0.000 0.000 0.300 27 T C -0.127 174.619 174.700 0.076 0.000 1.283 27 T CA 0.086 62.170 62.100 -0.026 0.000 1.005 27 T CB 1.411 70.262 68.868 -0.027 0.000 1.420 27 T HN 2.217 nan 8.240 nan 0.000 0.503 28 T N -3.147 111.466 114.554 0.099 0.000 2.681 28 T HA 0.911 5.261 4.350 0.000 0.000 0.296 28 T C 0.262 175.020 174.700 0.097 0.000 1.157 28 T CA -0.117 62.072 62.100 0.148 0.000 1.025 28 T CB 1.342 70.329 68.868 0.200 0.000 1.441 28 T HN 1.547 nan 8.240 nan 0.000 0.504 29 G N -0.494 108.372 108.800 0.110 0.000 3.206 29 G HA2 0.569 4.529 3.960 0.000 0.000 0.146 29 G HA3 0.569 4.529 3.960 0.000 0.000 0.146 29 G C 1.054 176.014 174.900 0.099 0.000 1.214 29 G CA 0.320 45.467 45.100 0.078 0.000 1.297 29 G HN 1.150 nan 8.290 nan 0.000 0.659 30 A N -0.375 122.485 122.820 0.066 0.000 1.969 30 A HA 0.278 4.598 4.320 0.000 0.000 0.218 30 A C 1.001 178.622 177.584 0.062 0.000 1.169 30 A CA 1.357 53.432 52.037 0.063 0.000 0.635 30 A CB -0.361 18.655 19.000 0.027 0.000 0.810 30 A HN 0.457 nan 8.150 nan 0.000 0.445 31 E N -1.251 118.962 120.200 0.022 0.000 2.222 31 E HA 0.588 4.938 4.350 0.000 0.000 0.267 31 E C -1.050 175.556 176.600 0.009 0.000 0.963 31 E CA -0.655 55.683 56.400 -0.103 0.000 0.837 31 E CB 1.483 31.111 29.700 -0.121 0.000 1.183 31 E HN 0.403 nan 8.360 nan 0.000 0.403 32 F N -1.398 118.551 119.950 -0.001 0.000 2.745 32 F HA 0.864 5.391 4.527 -0.000 0.000 0.316 32 F C -1.428 174.338 175.800 -0.057 0.000 1.155 32 F CA -1.173 56.824 58.000 -0.007 0.000 0.937 32 F CB 1.160 40.153 39.000 -0.012 0.000 1.361 32 F HN 0.569 nan 8.300 nan 0.000 0.472 33 A N 0.412 123.382 122.820 0.251 0.000 2.581 33 A HA 0.769 5.089 4.320 0.000 0.000 0.294 33 A C -1.817 175.596 177.584 -0.285 0.000 1.035 33 A CA -0.505 51.516 52.037 -0.026 0.000 0.684 33 A CB 0.476 19.350 19.000 -0.211 0.000 1.282 33 A HN 2.091 nan 8.150 nan 0.000 0.417 34 A N 1.191 123.866 122.820 -0.242 0.000 2.302 34 A HA 0.627 4.947 4.320 0.000 0.000 0.295 34 A C -0.481 176.910 177.584 -0.322 0.000 1.235 34 A CA -0.104 51.801 52.037 -0.220 0.000 0.876 34 A CB -0.524 18.416 19.000 -0.100 0.000 1.133 34 A HN 0.849 nan 8.150 nan 0.000 0.533 35 H N 1.936 120.989 119.070 -0.028 0.000 2.597 35 H HA 0.454 5.010 4.556 0.000 0.000 0.303 35 H C -0.146 175.130 175.328 -0.087 0.000 1.057 35 H CA -0.246 55.765 56.048 -0.063 0.000 1.261 35 H CB 0.852 30.574 29.762 -0.067 0.000 1.397 35 H HN 0.774 nan 8.280 nan 0.000 0.461 36 E N 2.204 122.395 120.200 -0.017 0.000 2.314 36 E HA 0.560 4.910 4.350 0.000 0.000 0.272 36 E C -1.280 175.246 176.600 -0.124 0.000 0.884 36 E CA -1.059 55.303 56.400 -0.063 0.000 0.753 36 E CB 2.227 31.901 29.700 -0.044 0.000 1.213 36 E HN 0.190 nan 8.360 nan 0.000 0.432 37 V N 2.561 122.372 119.914 -0.172 0.000 2.713 37 V HA 0.185 4.305 4.120 0.000 0.000 0.307 37 V C 0.188 176.226 176.094 -0.093 0.000 1.052 37 V CA -0.568 61.591 62.300 -0.234 0.000 0.967 37 V CB 1.446 32.993 31.823 -0.461 0.000 1.019 37 V HN 0.684 nan 8.190 nan 0.000 0.459 38 L N 1.787 122.978 121.223 -0.053 0.000 2.653 38 L HA 0.351 4.691 4.340 0.000 0.000 0.230 38 L C 0.744 177.659 176.870 0.076 0.000 1.055 38 L CA 0.701 55.549 54.840 0.013 0.000 0.880 38 L CB 0.233 42.296 42.059 0.007 0.000 1.195 38 L HN 0.861 nan 8.230 nan 0.000 0.492 39 S N -2.625 113.145 115.700 0.117 0.000 2.565 39 S HA 0.625 5.095 4.470 0.000 0.000 0.269 39 S C -2.073 172.752 174.600 0.375 0.000 1.153 39 S CA -0.671 57.658 58.200 0.215 0.000 0.835 39 S CB 2.257 65.558 63.200 0.169 0.000 1.122 39 S HN 0.072 nan 8.310 nan 0.000 0.462 40 W N 1.717 123.144 121.300 0.212 0.000 3.259 40 W HA 0.695 5.355 4.660 0.000 0.000 0.331 40 W C -2.644 174.049 176.519 0.290 0.000 1.144 40 W CA -1.400 56.118 57.345 0.289 0.000 1.227 40 W CB 1.324 30.977 29.460 0.320 0.000 1.371 40 W HN 0.861 nan 8.180 nan 0.000 0.491 41 Y N 6.623 127.173 120.300 0.416 0.000 2.512 41 Y HA 0.756 5.306 4.550 0.000 0.000 0.348 41 Y C -1.978 174.037 175.900 0.191 0.000 0.990 41 Y CA -1.706 56.492 58.100 0.163 0.000 1.033 41 Y CB 1.710 40.265 38.460 0.158 0.000 1.259 41 Y HN 0.288 nan 8.280 nan 0.000 0.461 42 F N 4.237 123.620 119.950 -0.945 0.000 2.678 42 F HA 0.511 5.038 4.527 0.000 0.000 0.308 42 F C -1.867 173.508 175.800 -0.707 0.000 1.118 42 F CA -0.684 56.939 58.000 -0.629 0.000 0.959 42 F CB 1.881 40.578 39.000 -0.506 0.000 1.305 42 F HN 0.636 nan 8.300 nan 0.000 0.443 43 N N 2.431 120.459 118.700 -1.119 0.000 2.554 43 N HA 0.454 5.194 4.740 0.000 0.000 0.271 43 N C -2.175 172.917 175.510 -0.697 0.000 1.081 43 N CA -0.298 52.353 53.050 -0.666 0.000 0.994 43 N CB 1.671 39.924 38.487 -0.390 0.000 1.641 43 N HN 0.505 nan 8.380 nan 0.000 0.511 44 S N 1.564 117.032 115.700 -0.387 0.000 2.503 44 S HA 0.367 4.837 4.470 0.000 0.000 0.301 44 S C -1.329 173.184 174.600 -0.145 0.000 1.087 44 S CA -0.606 57.445 58.200 -0.249 0.000 1.042 44 S CB 1.752 64.896 63.200 -0.094 0.000 1.043 44 S HN 0.552 nan 8.310 nan 0.000 0.489 45 E N 2.924 123.052 120.200 -0.120 0.000 2.373 45 E HA 0.327 4.677 4.350 0.000 0.000 0.251 45 E C -2.037 174.519 176.600 -0.073 0.000 0.923 45 E CA -0.584 55.767 56.400 -0.081 0.000 0.798 45 E CB 0.978 30.635 29.700 -0.071 0.000 1.303 45 E HN 0.454 nan 8.360 nan 0.000 0.412 46 L N 3.418 124.599 121.223 -0.070 0.000 2.341 46 L HA 0.696 5.036 4.340 0.000 0.000 0.278 46 L C 0.413 177.252 176.870 -0.051 0.000 1.005 46 L CA 0.573 55.371 54.840 -0.070 0.000 0.818 46 L CB 1.689 43.688 42.059 -0.101 0.000 1.259 46 L HN 0.596 nan 8.230 nan 0.000 0.418 47 S N 3.946 119.621 115.700 -0.042 0.000 2.641 47 S HA 0.770 5.240 4.470 0.000 0.000 0.239 47 S C 0.473 175.056 174.600 -0.028 0.000 1.081 47 S CA 0.974 59.157 58.200 -0.029 0.000 0.904 47 S CB -0.085 63.101 63.200 -0.024 0.000 0.803 47 S HN 1.288 nan 8.310 nan 0.000 0.510 48 V N 0.000 119.894 119.914 -0.034 0.000 2.409 48 V HA 0.000 4.120 4.120 0.000 0.000 0.244 48 V CA 0.000 nan 62.300 nan 0.000 1.235 48 V CB 0.000 nan 31.823 nan 0.000 1.184 48 V HN 0.000 nan 8.190 nan 0.000 0.556