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 1n13_1_I DATA FIRST_RESID 4 DATA SEQUENCE EINPLHAYFK LPNTVSLVAG SSEGETPLNA FDGALLNAGI GNVNLIRIS 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.596 176.600 -0.007 0.000 1.382 4 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 4 E CB 0.000 29.701 29.700 0.001 0.000 0.812 5 I N 1.866 122.425 120.570 -0.018 0.000 2.685 5 I HA 0.299 4.470 4.170 0.001 0.000 0.289 5 I C -1.950 174.139 176.117 -0.046 0.000 1.292 5 I CA -0.589 60.691 61.300 -0.032 0.000 1.050 5 I CB 1.696 39.665 38.000 -0.052 0.000 1.301 5 I HN 0.442 nan 8.210 nan 0.000 0.425 6 N N 9.643 128.314 118.700 -0.047 0.000 2.500 6 N HA 0.386 5.126 4.740 0.001 0.000 0.236 6 N C -1.863 173.588 175.510 -0.098 0.000 1.022 6 N CA -2.397 50.601 53.050 -0.087 0.000 0.935 6 N CB 1.479 39.891 38.487 -0.126 0.000 1.147 6 N HN 0.397 nan 8.380 nan 0.000 0.512 7 P HA -0.115 nan 4.420 nan 0.000 0.222 7 P C 1.234 178.496 177.300 -0.062 0.000 1.147 7 P CA 0.874 63.918 63.100 -0.092 0.000 0.790 7 P CB 0.537 32.195 31.700 -0.070 0.000 0.780 8 L N -1.627 119.545 121.223 -0.085 0.000 2.240 8 L HA -0.062 4.278 4.340 0.001 0.000 0.211 8 L C 2.565 179.485 176.870 0.085 0.000 1.106 8 L CA 1.204 56.015 54.840 -0.049 0.000 0.793 8 L CB -0.906 41.067 42.059 -0.145 0.000 0.927 8 L HN 0.115 nan 8.230 nan 0.000 0.446 9 H N -0.687 118.398 119.070 0.026 0.000 2.476 9 H HA 0.234 4.791 4.556 0.001 0.000 0.292 9 H C 1.398 176.760 175.328 0.056 0.000 1.019 9 H CA 0.290 56.382 56.048 0.073 0.000 1.330 9 H CB 0.450 30.246 29.762 0.056 0.000 1.451 9 H HN 0.240 nan 8.280 nan 0.000 0.535 10 A N 1.699 124.491 122.820 -0.047 0.000 3.118 10 A HA 0.043 4.363 4.320 0.001 0.000 0.256 10 A C 0.882 178.089 177.584 -0.630 0.000 1.667 10 A CA -0.466 51.204 52.037 -0.612 0.000 1.338 10 A CB -1.472 17.160 19.000 -0.614 0.000 1.127 10 A HN 0.615 nan 8.150 nan 0.000 0.634 11 Y N -0.888 119.260 120.300 -0.252 0.000 2.315 11 Y HA -0.230 4.320 4.550 0.000 0.000 0.288 11 Y C 1.361 177.224 175.900 -0.062 0.000 1.154 11 Y CA 1.477 59.526 58.100 -0.085 0.000 1.229 11 Y CB -1.078 37.417 38.460 0.059 0.000 0.980 11 Y HN 0.517 nan 8.280 nan 0.000 0.540 12 F N 0.774 120.267 119.950 -0.762 0.000 2.502 12 F HA 0.222 4.749 4.527 0.000 0.000 0.298 12 F C 1.047 176.724 175.800 -0.205 0.000 1.111 12 F CA -0.029 57.666 58.000 -0.508 0.000 1.445 12 F CB -0.316 38.308 39.000 -0.627 0.000 1.081 12 F HN -0.087 nan 8.300 nan 0.000 0.558 13 K N 1.902 122.003 120.400 -0.499 0.000 2.354 13 K HA 0.348 4.668 4.320 0.001 0.000 0.257 13 K C -1.192 175.305 176.600 -0.172 0.000 1.062 13 K CA -0.684 55.448 56.287 -0.259 0.000 0.971 13 K CB 0.423 32.727 32.500 -0.327 0.000 1.305 13 K HN 0.071 nan 8.250 nan 0.000 0.449 14 L N 4.889 126.065 121.223 -0.079 0.000 2.395 14 L HA 0.339 4.679 4.340 0.001 0.000 0.269 14 L C -1.894 174.951 176.870 -0.041 0.000 1.133 14 L CA -1.636 53.176 54.840 -0.046 0.000 0.812 14 L CB 0.118 42.171 42.059 -0.011 0.000 1.125 14 L HN 0.567 nan 8.230 nan 0.000 0.452 15 P HA 0.136 nan 4.420 nan 0.000 0.267 15 P C -0.334 176.955 177.300 -0.018 0.000 1.200 15 P CA -0.008 63.075 63.100 -0.028 0.000 0.772 15 P CB 0.297 31.983 31.700 -0.023 0.000 0.855 16 N N -0.373 118.317 118.700 -0.016 0.000 2.197 16 N HA 0.072 4.813 4.740 0.001 0.000 0.228 16 N C -0.574 174.931 175.510 -0.008 0.000 1.212 16 N CA -0.432 52.612 53.050 -0.010 0.000 0.883 16 N CB 0.536 39.019 38.487 -0.008 0.000 1.107 16 N HN 0.443 nan 8.380 nan 0.000 0.519 17 T N -2.104 112.444 114.554 -0.010 0.000 2.900 17 T HA 0.600 4.950 4.350 0.001 0.000 0.303 17 T C -0.994 173.701 174.700 -0.009 0.000 1.142 17 T CA -0.589 61.506 62.100 -0.009 0.000 1.007 17 T CB 2.448 71.311 68.868 -0.009 0.000 1.156 17 T HN -0.123 nan 8.240 nan 0.000 0.490 18 V N 1.415 121.325 119.914 -0.007 0.000 2.760 18 V HA 0.762 4.882 4.120 0.001 0.000 0.309 18 V C -0.542 175.548 176.094 -0.007 0.000 1.077 18 V CA -0.804 61.492 62.300 -0.007 0.000 0.910 18 V CB 2.272 34.092 31.823 -0.005 0.000 1.008 18 V HN 1.139 nan 8.190 nan 0.000 0.424 19 S N 4.625 120.319 115.700 -0.009 0.000 2.557 19 S HA 0.686 5.157 4.470 0.001 0.000 0.291 19 S C -0.764 173.830 174.600 -0.010 0.000 1.116 19 S CA -0.585 57.609 58.200 -0.010 0.000 0.992 19 S CB 1.460 64.653 63.200 -0.012 0.000 1.028 19 S HN 0.543 nan 8.310 nan 0.000 0.484 20 L N 3.714 124.932 121.223 -0.010 0.000 2.276 20 L HA 0.730 5.070 4.340 0.001 0.000 0.286 20 L C -0.125 176.736 176.870 -0.014 0.000 1.061 20 L CA -0.731 54.103 54.840 -0.010 0.000 0.807 20 L CB 0.972 43.026 42.059 -0.008 0.000 1.177 20 L HN 0.511 nan 8.230 nan 0.000 0.429 21 V N 0.463 120.366 119.914 -0.018 0.000 3.130 21 V HA 1.050 5.170 4.120 0.001 0.000 0.310 21 V C -0.643 175.434 176.094 -0.028 0.000 1.158 21 V CA -0.626 61.659 62.300 -0.025 0.000 1.029 21 V CB 1.889 33.693 31.823 -0.032 0.000 1.057 21 V HN 0.889 nan 8.190 nan 0.000 0.436 22 A N 0.423 123.224 122.820 -0.033 0.000 2.605 22 A HA 1.054 5.375 4.320 0.001 0.000 0.294 22 A C -0.267 177.292 177.584 -0.042 0.000 1.062 22 A CA -0.051 51.965 52.037 -0.035 0.000 0.682 22 A CB 1.452 20.439 19.000 -0.022 0.000 1.278 22 A HN 2.575 nan 8.150 nan 0.000 0.410 23 G N -0.551 108.220 108.800 -0.049 0.000 2.506 23 G HA2 0.818 4.779 3.960 0.001 0.000 0.292 23 G HA3 0.818 4.779 3.960 0.001 0.000 0.292 23 G C -0.773 174.098 174.900 -0.049 0.000 1.425 23 G CA 0.392 45.462 45.100 -0.051 0.000 0.788 23 G HN 2.147 nan 8.290 nan 0.000 0.490 24 S N -1.625 114.051 115.700 -0.041 0.000 2.607 24 S HA 0.912 5.383 4.470 0.001 0.000 0.273 24 S C -0.772 173.811 174.600 -0.028 0.000 1.148 24 S CA -0.037 58.145 58.200 -0.030 0.000 0.833 24 S CB 1.873 65.064 63.200 -0.014 0.000 1.130 24 S HN 2.115 nan 8.310 nan 0.000 0.470 25 S N -0.020 115.670 115.700 -0.016 0.000 2.586 25 S HA 0.444 4.914 4.470 0.001 0.000 0.277 25 S C -1.926 172.676 174.600 0.003 0.000 1.131 25 S CA -0.605 57.589 58.200 -0.011 0.000 0.848 25 S CB 1.436 64.623 63.200 -0.021 0.000 1.091 25 S HN 0.747 nan 8.310 nan 0.000 0.453 26 E N 0.585 120.788 120.200 0.004 0.000 2.312 26 E HA 0.684 5.034 4.350 0.001 0.000 0.259 26 E C 0.254 176.863 176.600 0.014 0.000 1.122 26 E CA -0.279 56.127 56.400 0.010 0.000 0.922 26 E CB 1.503 31.207 29.700 0.007 0.000 1.109 26 E HN 0.878 nan 8.360 nan 0.000 0.442 27 G N 0.171 108.982 108.800 0.019 0.000 2.667 27 G HA2 0.159 4.120 3.960 0.001 0.000 0.294 27 G HA3 0.159 4.120 3.960 0.001 0.000 0.294 27 G C -0.009 174.903 174.900 0.020 0.000 1.467 27 G CA -0.506 44.607 45.100 0.022 0.000 0.852 27 G HN 0.380 nan 8.290 nan 0.000 0.521 28 E N -0.841 119.370 120.200 0.018 0.000 2.208 28 E HA 0.013 4.363 4.350 0.001 0.000 0.193 28 E C 1.294 177.903 176.600 0.016 0.000 0.988 28 E CA 1.474 57.883 56.400 0.015 0.000 0.828 28 E CB 0.201 29.908 29.700 0.012 0.000 0.763 28 E HN 0.618 nan 8.360 nan 0.000 0.478 29 T N -3.698 110.869 114.554 0.022 0.000 2.883 29 T HA 0.265 4.615 4.350 0.001 0.000 0.296 29 T C -2.498 172.221 174.700 0.032 0.000 1.117 29 T CA -2.012 60.101 62.100 0.021 0.000 1.006 29 T CB 1.970 70.849 68.868 0.017 0.000 1.191 29 T HN -0.365 nan 8.240 nan 0.000 0.508 30 P HA -0.034 nan 4.420 nan 0.000 0.215 30 P C 1.601 178.940 177.300 0.065 0.000 1.153 30 P CA 0.384 63.505 63.100 0.035 0.000 0.853 30 P CB 0.029 31.733 31.700 0.006 0.000 0.788 31 L N -0.556 120.694 121.223 0.044 0.000 2.093 31 L HA -0.072 4.268 4.340 0.001 0.000 0.208 31 L C 1.778 178.728 176.870 0.133 0.000 1.085 31 L CA 1.842 56.727 54.840 0.074 0.000 0.755 31 L CB -1.241 40.834 42.059 0.026 0.000 0.904 31 L HN -0.070 nan 8.230 nan 0.000 0.435 32 N N -0.340 118.410 118.700 0.083 0.000 2.244 32 N HA -0.084 4.656 4.740 0.001 0.000 0.183 32 N C 1.765 177.320 175.510 0.075 0.000 1.016 32 N CA 1.296 54.388 53.050 0.070 0.000 0.866 32 N CB -0.108 38.404 38.487 0.041 0.000 0.980 32 N HN 0.455 nan 8.380 nan 0.000 0.430 33 A N 0.572 123.443 122.820 0.085 0.000 1.930 33 A HA -0.092 4.229 4.320 0.001 0.000 0.217 33 A C 2.034 179.679 177.584 0.102 0.000 1.175 33 A CA 0.662 52.743 52.037 0.074 0.000 0.627 33 A CB -0.777 18.264 19.000 0.069 0.000 0.815 33 A HN 0.264 nan 8.150 nan 0.000 0.443 34 F N 1.244 121.192 119.950 -0.003 0.000 2.102 34 F HA -0.177 4.350 4.527 0.001 0.000 0.298 34 F C 1.895 177.693 175.800 -0.004 0.000 1.105 34 F CA 2.132 60.130 58.000 -0.003 0.000 1.239 34 F CB -0.344 38.654 39.000 -0.004 0.000 0.991 34 F HN 0.343 nan 8.300 nan 0.000 0.474 35 D N -0.191 120.270 120.400 0.101 0.000 2.123 35 D HA -0.145 4.496 4.640 0.001 0.000 0.196 35 D C 2.447 178.702 176.300 -0.076 0.000 0.992 35 D CA 1.682 55.680 54.000 -0.004 0.000 0.833 35 D CB -0.867 39.974 40.800 0.068 0.000 0.954 35 D HN 0.362 nan 8.370 nan 0.000 0.455 36 G N -0.080 108.697 108.800 -0.039 0.000 2.422 36 G HA2 -0.150 3.810 3.960 0.001 0.000 0.218 36 G HA3 -0.150 3.810 3.960 0.001 0.000 0.218 36 G C 1.707 176.557 174.900 -0.084 0.000 1.146 36 G CA 1.113 46.186 45.100 -0.045 0.000 0.769 36 G HN 0.435 nan 8.290 nan 0.000 0.547 37 A N 0.284 123.030 122.820 -0.124 0.000 1.930 37 A HA 0.127 4.447 4.320 0.001 0.000 0.217 37 A C 2.331 179.793 177.584 -0.204 0.000 1.175 37 A CA 1.277 53.222 52.037 -0.153 0.000 0.627 37 A CB -0.337 18.560 19.000 -0.171 0.000 0.815 37 A HN 0.288 nan 8.150 nan 0.000 0.443 38 L N -0.480 120.561 121.223 -0.303 0.000 2.056 38 L HA -0.092 4.249 4.340 0.001 0.000 0.207 38 L C 2.454 179.236 176.870 -0.147 0.000 1.078 38 L CA 1.288 55.968 54.840 -0.267 0.000 0.749 38 L CB -0.673 41.188 42.059 -0.330 0.000 0.901 38 L HN 0.351 nan 8.230 nan 0.000 0.433 39 L N -0.660 120.494 121.223 -0.115 0.000 2.046 39 L HA -0.247 4.094 4.340 0.001 0.000 0.208 39 L C 2.413 179.246 176.870 -0.062 0.000 1.077 39 L CA 1.513 56.310 54.840 -0.071 0.000 0.747 39 L CB -0.608 41.420 42.059 -0.052 0.000 0.896 39 L HN 0.474 nan 8.230 nan 0.000 0.432 40 N N 0.282 118.942 118.700 -0.067 0.000 2.244 40 N HA -0.153 4.587 4.740 0.001 0.000 0.183 40 N C 1.672 177.150 175.510 -0.054 0.000 1.016 40 N CA 1.149 54.167 53.050 -0.052 0.000 0.866 40 N CB 0.182 38.639 38.487 -0.050 0.000 0.980 40 N HN 0.317 nan 8.380 nan 0.000 0.430 41 A N -0.019 122.759 122.820 -0.071 0.000 2.206 41 A HA 0.258 4.578 4.320 0.001 0.000 0.211 41 A C 1.449 179.001 177.584 -0.054 0.000 1.158 41 A CA 1.014 53.012 52.037 -0.065 0.000 0.761 41 A CB -0.415 18.534 19.000 -0.085 0.000 0.801 41 A HN 0.464 nan 8.150 nan 0.000 0.473 42 G N -0.456 108.312 108.800 -0.053 0.000 2.141 42 G HA2 -0.237 3.723 3.960 0.001 0.000 0.242 42 G HA3 -0.237 3.723 3.960 0.001 0.000 0.242 42 G C 0.433 175.308 174.900 -0.042 0.000 0.982 42 G CA 0.368 45.443 45.100 -0.041 0.000 0.662 42 G HN 1.354 nan 8.290 nan 0.000 0.527 43 I N -3.229 117.307 120.570 -0.056 0.000 3.426 43 I HA 0.575 4.745 4.170 0.001 0.000 0.329 43 I C 1.368 177.448 176.117 -0.060 0.000 1.553 43 I CA 0.096 61.365 61.300 -0.052 0.000 1.019 43 I CB 0.268 38.236 38.000 -0.052 0.000 1.376 43 I HN 0.012 nan 8.210 nan 0.000 0.525 44 G N 1.519 110.283 108.800 -0.060 0.000 2.484 44 G HA2 -0.082 3.878 3.960 0.001 0.000 0.218 44 G HA3 -0.082 3.878 3.960 0.001 0.000 0.218 44 G C 0.810 175.692 174.900 -0.031 0.000 1.130 44 G CA 0.284 45.349 45.100 -0.058 0.000 0.784 44 G HN 0.418 nan 8.290 nan 0.000 0.543 45 N N 0.261 118.947 118.700 -0.023 0.000 2.321 45 N HA 0.194 4.935 4.740 0.001 0.000 0.242 45 N C -0.146 175.358 175.510 -0.009 0.000 1.141 45 N CA 0.044 53.087 53.050 -0.012 0.000 0.864 45 N CB 1.444 39.925 38.487 -0.011 0.000 1.100 45 N HN 0.301 nan 8.380 nan 0.000 0.510 46 V N -2.664 117.245 119.914 -0.009 0.000 3.102 46 V HA 0.575 4.696 4.120 0.001 0.000 0.312 46 V C -0.400 175.696 176.094 0.003 0.000 1.135 46 V CA -1.177 61.120 62.300 -0.006 0.000 1.022 46 V CB 2.318 34.134 31.823 -0.011 0.000 1.056 46 V HN -0.096 nan 8.190 nan 0.000 0.436 47 N N 2.171 120.874 118.700 0.004 0.000 2.434 47 N HA 0.502 5.242 4.740 0.001 0.000 0.272 47 N C -0.900 174.619 175.510 0.014 0.000 1.040 47 N CA -0.200 52.858 53.050 0.013 0.000 0.956 47 N CB 1.704 40.194 38.487 0.004 0.000 1.108 47 N HN 0.656 nan 8.380 nan 0.000 0.481 48 L N 3.547 124.792 121.223 0.035 0.000 2.265 48 L HA 0.465 4.805 4.340 0.001 0.000 0.288 48 L C 0.361 177.250 176.870 0.031 0.000 1.058 48 L CA -0.458 54.405 54.840 0.038 0.000 0.809 48 L CB 0.885 42.987 42.059 0.073 0.000 1.179 48 L HN 0.325 nan 8.230 nan 0.000 0.429 49 I N 4.313 124.891 120.570 0.014 0.000 2.310 49 I HA 0.251 4.421 4.170 0.001 0.000 0.287 49 I C 0.546 176.670 176.117 0.011 0.000 1.073 49 I CA -0.454 60.849 61.300 0.005 0.000 1.216 49 I CB 0.835 38.829 38.000 -0.010 0.000 1.415 49 I HN 0.589 nan 8.210 nan 0.000 0.480 50 R N 7.221 127.732 120.500 0.019 0.000 2.480 50 R HA 0.201 4.541 4.340 0.001 0.000 0.303 50 R C -0.202 176.104 176.300 0.011 0.000 0.985 50 R CA 0.021 56.133 56.100 0.021 0.000 1.051 50 R CB 0.323 30.636 30.300 0.022 0.000 0.935 50 R HN 0.629 nan 8.270 nan 0.000 0.410 51 I N 1.309 121.886 120.570 0.011 0.000 2.488 51 I HA 0.496 4.666 4.170 0.001 0.000 0.299 51 I C -0.189 175.933 176.117 0.008 0.000 0.984 51 I CA -0.655 60.650 61.300 0.008 0.000 1.250 51 I CB 2.010 40.013 38.000 0.006 0.000 1.389 51 I HN 0.602 nan 8.210 nan 0.000 0.488 52 S N 0.000 115.704 115.700 0.006 0.000 2.498 52 S HA 0.000 4.470 4.470 0.001 0.000 0.327 52 S CA 0.000 58.204 58.200 0.006 0.000 1.107 52 S CB 0.000 63.202 63.200 0.004 0.000 0.593 52 S HN 0.000 nan 8.310 nan 0.000 0.517