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 2sgq_1_I DATA FIRST_RESID 6 DATA SEQUENCE VDcSEYPKPA cTQEYRPLcG 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 0.000 176.150 176.094 0.093 0.000 1.182 6 V CA 0.000 62.371 62.300 0.118 0.000 1.235 6 V CB 0.000 31.874 31.823 0.085 0.000 1.184 7 D N 5.915 126.372 120.400 0.096 0.000 2.303 7 D HA 0.387 5.027 4.640 -0.000 0.000 0.236 7 D C 0.146 176.516 176.300 0.116 0.000 1.068 7 D CA -0.168 53.889 54.000 0.094 0.000 0.830 7 D CB 1.952 42.806 40.800 0.090 0.000 1.109 7 D HN 0.750 nan 8.370 nan 0.000 0.496 8 c N 3.180 121.828 118.600 0.080 0.000 2.492 8 c HA 0.084 4.654 4.570 -0.000 0.000 0.317 8 c C 2.354 176.569 174.090 0.209 0.000 1.347 8 c CA -0.029 56.343 56.329 0.070 0.000 1.759 8 c CB -1.866 40.557 42.510 -0.145 0.000 2.127 8 c HN 0.714 nan 8.230 nan 0.000 0.579 9 S N 2.330 118.132 115.700 0.170 0.000 2.382 9 S HA -0.198 4.272 4.470 -0.000 0.000 0.228 9 S C 1.493 176.166 174.600 0.123 0.000 1.027 9 S CA 1.666 59.938 58.200 0.121 0.000 0.991 9 S CB -0.410 62.834 63.200 0.073 0.000 0.823 9 S HN 0.843 nan 8.310 nan 0.000 0.469 10 E N -0.221 120.059 120.200 0.134 0.000 2.359 10 E HA 0.118 4.468 4.350 -0.000 0.000 0.187 10 E C -0.803 175.680 176.600 -0.194 0.000 1.081 10 E CA -0.455 55.924 56.400 -0.036 0.000 0.929 10 E CB -0.321 29.313 29.700 -0.110 0.000 1.086 10 E HN 0.632 nan 8.360 nan 0.000 0.462 11 Y N 1.540 121.832 120.300 -0.012 0.000 2.534 11 Y HA 0.381 4.931 4.550 -0.001 0.000 0.329 11 Y C -1.787 174.097 175.900 -0.026 0.000 1.154 11 Y CA -2.648 55.438 58.100 -0.022 0.000 1.192 11 Y CB 0.644 39.082 38.460 -0.037 0.000 1.275 11 Y HN 0.036 nan 8.280 nan 0.000 0.491 12 P HA 0.322 nan 4.420 nan 0.000 0.276 12 P C -1.552 175.723 177.300 -0.041 0.000 1.261 12 P CA -0.686 62.480 63.100 0.110 0.000 0.800 12 P CB 1.014 32.752 31.700 0.064 0.000 1.066 13 K N 0.656 121.054 120.400 -0.003 0.000 2.443 13 K HA 0.303 4.622 4.320 -0.000 0.000 0.252 13 K C -1.854 174.749 176.600 0.006 0.000 0.933 13 K CA -1.524 54.715 56.287 -0.079 0.000 0.792 13 K CB 2.180 34.574 32.500 -0.178 0.000 1.185 13 K HN 0.253 nan 8.250 nan 0.000 0.425 14 P HA -0.038 nan 4.420 nan 0.000 0.229 14 P C -0.481 176.833 177.300 0.023 0.000 1.160 14 P CA 0.565 63.670 63.100 0.009 0.000 0.777 14 P CB 0.466 32.165 31.700 -0.001 0.000 0.814 15 A N -1.364 121.471 122.820 0.025 0.000 2.594 15 A HA 0.608 4.928 4.320 -0.000 0.000 0.295 15 A C -1.345 176.274 177.584 0.057 0.000 1.071 15 A CA -0.450 51.611 52.037 0.040 0.000 0.685 15 A CB 0.982 19.998 19.000 0.028 0.000 1.285 15 A HN 0.081 nan 8.150 nan 0.000 0.405 16 c N 1.114 119.757 118.600 0.072 0.000 2.563 16 c HA 0.811 5.380 4.570 -0.000 0.000 0.314 16 c C 0.917 175.052 174.090 0.075 0.000 1.199 16 c CA -0.095 56.289 56.329 0.091 0.000 1.564 16 c CB 1.467 44.048 42.510 0.119 0.000 2.173 16 c HN 1.081 nan 8.230 nan 0.000 0.485 17 T N 0.804 115.402 114.554 0.073 0.000 2.802 17 T HA 0.206 4.555 4.350 -0.000 0.000 0.305 17 T C 0.011 174.757 174.700 0.077 0.000 1.053 17 T CA -0.067 62.072 62.100 0.064 0.000 1.058 17 T CB 0.521 69.424 68.868 0.058 0.000 0.988 17 T HN 0.680 nan 8.240 nan 0.000 0.539 18 Q N 1.128 120.972 119.800 0.073 0.000 2.354 18 Q HA 0.165 4.504 4.340 -0.000 0.000 0.372 18 Q C 0.308 176.369 176.000 0.102 0.000 0.923 18 Q CA -0.344 55.512 55.803 0.088 0.000 1.123 18 Q CB 0.380 29.163 28.738 0.074 0.000 1.298 18 Q HN 0.875 nan 8.270 nan 0.000 0.419 19 E N 0.061 120.323 120.200 0.104 0.000 2.345 19 E HA 0.090 4.440 4.350 -0.000 0.000 0.259 19 E C -1.011 175.699 176.600 0.184 0.000 1.117 19 E CA -0.649 55.823 56.400 0.121 0.000 0.913 19 E CB 1.068 30.820 29.700 0.087 0.000 1.057 19 E HN 0.122 nan 8.360 nan 0.000 0.432 20 Y N 1.162 121.484 120.300 0.037 0.000 2.334 20 Y HA 0.399 4.948 4.550 -0.001 0.000 0.336 20 Y C -0.632 175.292 175.900 0.040 0.000 0.960 20 Y CA -0.702 57.422 58.100 0.039 0.000 1.164 20 Y CB 0.945 39.423 38.460 0.030 0.000 1.155 20 Y HN 0.459 nan 8.280 nan 0.000 0.478 21 R N 7.519 127.823 120.500 -0.328 0.000 2.850 21 R HA 0.261 4.601 4.340 -0.000 0.000 0.266 21 R C -3.011 173.069 176.300 -0.366 0.000 1.782 21 R CA -1.752 54.178 56.100 -0.283 0.000 1.310 21 R CB 1.172 31.415 30.300 -0.094 0.000 1.337 21 R HN 0.441 nan 8.270 nan 0.000 0.546 22 P HA 0.243 nan 4.420 nan 0.000 0.274 22 P C -0.564 176.641 177.300 -0.158 0.000 1.231 22 P CA -0.204 62.649 63.100 -0.412 0.000 0.790 22 P CB 1.300 32.717 31.700 -0.472 0.000 0.951 23 L N 0.664 121.813 121.223 -0.123 0.000 2.371 23 L HA 0.513 4.853 4.340 -0.000 0.000 0.262 23 L C -0.211 176.542 176.870 -0.195 0.000 1.006 23 L CA -0.976 53.749 54.840 -0.193 0.000 0.818 23 L CB 2.372 44.222 42.059 -0.348 0.000 1.354 23 L HN 0.404 nan 8.230 nan 0.000 0.415 24 c N 1.694 120.067 118.600 -0.377 0.000 2.264 24 c HA 0.763 5.333 4.570 -0.000 0.000 0.324 24 c C 0.835 174.764 174.090 -0.269 0.000 1.267 24 c CA -0.441 55.666 56.329 -0.369 0.000 1.618 24 c CB -0.180 41.825 42.510 -0.842 0.000 2.278 24 c HN 0.896 nan 8.230 nan 0.000 0.499 25 G N 3.626 112.474 108.800 0.080 0.000 2.572 25 G HA2 0.353 4.313 3.960 -0.000 0.000 0.261 25 G HA3 0.353 4.313 3.960 -0.000 0.000 0.261 25 G C 0.939 175.894 174.900 0.090 0.000 1.197 25 G CA 0.319 45.555 45.100 0.227 0.000 0.870 25 G HN 1.253 nan 8.290 nan 0.000 0.548 26 S N -0.741 115.012 115.700 0.089 0.000 2.547 26 S HA -0.102 4.368 4.470 -0.000 0.000 0.235 26 S C 1.137 175.769 174.600 0.053 0.000 0.980 26 S CA 1.240 59.467 58.200 0.044 0.000 0.941 26 S CB -0.019 63.199 63.200 0.031 0.000 0.763 26 S HN 0.651 nan 8.310 nan 0.000 0.532 27 D N 0.808 121.264 120.400 0.094 0.000 2.363 27 D HA 0.094 4.734 4.640 -0.000 0.000 0.214 27 D C 0.252 176.587 176.300 0.058 0.000 1.093 27 D CA -0.203 53.844 54.000 0.078 0.000 0.837 27 D CB -0.825 40.040 40.800 0.109 0.000 0.948 27 D HN 0.306 nan 8.370 nan 0.000 0.507 28 N N -0.145 118.584 118.700 0.048 0.000 2.909 28 N HA -0.210 4.529 4.740 -0.000 0.000 0.242 28 N C -0.034 175.472 175.510 -0.006 0.000 0.975 28 N CA 0.769 53.830 53.050 0.017 0.000 0.921 28 N CB -1.325 37.171 38.487 0.015 0.000 1.112 28 N HN 0.471 nan 8.380 nan 0.000 0.581 29 K N 1.549 121.949 120.400 0.000 0.000 2.201 29 K HA 0.250 4.569 4.320 -0.000 0.000 0.278 29 K C -0.400 176.097 176.600 -0.172 0.000 1.027 29 K CA -0.051 56.155 56.287 -0.135 0.000 0.909 29 K CB 0.743 33.077 32.500 -0.277 0.000 1.062 29 K HN -0.104 nan 8.250 nan 0.000 0.465 30 T N 4.355 118.805 114.554 -0.173 0.000 2.752 30 T HA 0.115 4.465 4.350 -0.000 0.000 0.295 30 T C -0.798 173.771 174.700 -0.218 0.000 0.923 30 T CA 0.162 62.194 62.100 -0.113 0.000 1.112 30 T CB -0.181 68.675 68.868 -0.021 0.000 0.884 30 T HN 0.283 nan 8.240 nan 0.000 0.525 31 Y N 1.199 121.514 120.300 0.025 0.000 2.320 31 Y HA 0.438 4.988 4.550 -0.001 0.000 0.334 31 Y C 1.544 177.458 175.900 0.023 0.000 1.055 31 Y CA -0.732 57.410 58.100 0.070 0.000 1.143 31 Y CB 1.102 39.670 38.460 0.181 0.000 1.193 31 Y HN 0.764 nan 8.280 nan 0.000 0.477 32 G N 2.135 111.042 108.800 0.179 0.000 2.471 32 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.219 32 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.219 32 G C -0.040 174.867 174.900 0.012 0.000 1.125 32 G CA 0.750 45.927 45.100 0.129 0.000 0.775 32 G HN 0.749 nan 8.290 nan 0.000 0.548 33 N N -2.653 116.101 118.700 0.090 0.000 3.046 33 N HA 0.142 4.882 4.740 -0.000 0.000 0.243 33 N C 0.540 176.112 175.510 0.104 0.000 1.452 33 N CA -0.663 52.423 53.050 0.061 0.000 0.882 33 N CB 0.857 39.388 38.487 0.073 0.000 1.425 33 N HN -0.193 nan 8.380 nan 0.000 0.517 34 K N -0.127 120.320 120.400 0.079 0.000 2.097 34 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 34 K C 1.372 178.013 176.600 0.067 0.000 1.049 34 K CA 1.689 58.028 56.287 0.086 0.000 0.933 34 K CB -0.666 31.880 32.500 0.077 0.000 0.717 34 K HN 0.637 nan 8.250 nan 0.000 0.442 35 c N 1.703 120.376 118.600 0.121 0.000 2.446 35 c HA -0.005 4.565 4.570 -0.000 0.000 0.277 35 c C 2.477 176.622 174.090 0.093 0.000 1.275 35 c CA 0.893 57.332 56.329 0.183 0.000 1.727 35 c CB -1.222 41.457 42.510 0.282 0.000 2.010 35 c HN 0.519 nan 8.230 nan 0.000 0.486 36 N N -0.395 118.379 118.700 0.123 0.000 2.142 36 N HA -0.121 4.618 4.740 -0.000 0.000 0.186 36 N C 1.647 177.190 175.510 0.054 0.000 1.023 36 N CA 1.692 54.821 53.050 0.132 0.000 0.852 36 N CB -0.539 38.086 38.487 0.231 0.000 0.998 36 N HN 0.683 nan 8.380 nan 0.000 0.424 37 F N 1.993 121.871 119.950 -0.120 0.000 2.102 37 F HA -0.190 4.337 4.527 0.000 0.000 0.298 37 F C 2.513 178.028 175.800 -0.476 0.000 1.105 37 F CA 1.219 58.957 58.000 -0.437 0.000 1.239 37 F CB -0.581 38.215 39.000 -0.340 0.000 0.991 37 F HN 0.008 nan 8.300 nan 0.000 0.474 38 c N 0.970 119.260 118.600 -0.517 0.000 2.425 38 c HA -0.161 4.408 4.570 -0.000 0.000 0.277 38 c C 2.561 176.280 174.090 -0.619 0.000 1.280 38 c CA 1.246 57.082 56.329 -0.822 0.000 1.744 38 c CB -1.523 40.062 42.510 -1.542 0.000 1.989 38 c HN 0.544 nan 8.230 nan 0.000 0.491 39 N N 1.042 119.533 118.700 -0.348 0.000 2.309 39 N HA -0.046 4.694 4.740 -0.000 0.000 0.182 39 N C 1.787 177.186 175.510 -0.187 0.000 1.018 39 N CA 1.443 54.430 53.050 -0.105 0.000 0.876 39 N CB -0.347 38.166 38.487 0.043 0.000 0.972 39 N HN 0.564 nan 8.380 nan 0.000 0.434 40 A N 0.463 123.086 122.820 -0.328 0.000 1.929 40 A HA -0.018 4.301 4.320 -0.000 0.000 0.216 40 A C 2.470 179.807 177.584 -0.411 0.000 1.176 40 A CA 0.807 52.647 52.037 -0.329 0.000 0.628 40 A CB -0.626 18.119 19.000 -0.424 0.000 0.816 40 A HN 0.063 nan 8.150 nan 0.000 0.444 41 V N -0.224 119.311 119.914 -0.632 0.000 2.252 41 V HA -0.286 3.834 4.120 -0.000 0.000 0.249 41 V C 2.593 178.525 176.094 -0.270 0.000 1.056 41 V CA 2.261 64.253 62.300 -0.513 0.000 1.022 41 V CB -0.880 30.576 31.823 -0.612 0.000 0.641 41 V HN 0.373 nan 8.190 nan 0.000 0.445 42 V N -0.128 119.660 119.914 -0.211 0.000 2.287 42 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 42 V C 2.475 178.519 176.094 -0.083 0.000 1.053 42 V CA 2.497 64.736 62.300 -0.102 0.000 1.027 42 V CB -0.643 31.158 31.823 -0.036 0.000 0.646 42 V HN 0.726 nan 8.190 nan 0.000 0.447 43 E N 0.574 120.719 120.200 -0.092 0.000 2.204 43 E HA -0.199 4.150 4.350 -0.000 0.000 0.195 43 E C 2.001 178.564 176.600 -0.062 0.000 0.990 43 E CA 1.321 57.684 56.400 -0.061 0.000 0.821 43 E CB -0.121 29.551 29.700 -0.046 0.000 0.750 43 E HN 0.735 nan 8.360 nan 0.000 0.477 44 S N 0.025 115.669 115.700 -0.093 0.000 2.593 44 S HA -0.008 4.462 4.470 -0.000 0.000 0.217 44 S C 0.666 175.227 174.600 -0.066 0.000 0.966 44 S CA 0.409 58.563 58.200 -0.077 0.000 0.914 44 S CB -0.048 63.092 63.200 -0.100 0.000 0.776 44 S HN 0.417 nan 8.310 nan 0.000 0.523 45 N N 0.958 119.619 118.700 -0.064 0.000 2.754 45 N HA -0.165 4.575 4.740 -0.000 0.000 0.248 45 N C 0.727 176.206 175.510 -0.052 0.000 1.093 45 N CA 1.253 54.274 53.050 -0.048 0.000 0.699 45 N CB -1.695 36.772 38.487 -0.033 0.000 1.016 45 N HN 1.252 nan 8.380 nan 0.000 0.552 46 G N -2.528 106.227 108.800 -0.075 0.000 2.143 46 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.249 46 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.249 46 G C 0.908 175.766 174.900 -0.069 0.000 0.981 46 G CA 1.279 46.334 45.100 -0.075 0.000 0.665 46 G HN 1.245 nan 8.290 nan 0.000 0.528 47 T N -2.406 112.105 114.554 -0.071 0.000 3.051 47 T HA 0.464 4.814 4.350 -0.000 0.000 0.255 47 T C 1.167 175.832 174.700 -0.058 0.000 1.085 47 T CA 0.806 62.875 62.100 -0.052 0.000 1.109 47 T CB 0.434 69.279 68.868 -0.037 0.000 0.921 47 T HN 0.891 nan 8.240 nan 0.000 0.488 48 L N 3.778 124.941 121.223 -0.099 0.000 2.349 48 L HA 0.540 4.880 4.340 -0.000 0.000 0.275 48 L C 0.152 176.973 176.870 -0.083 0.000 1.115 48 L CA 0.303 55.081 54.840 -0.105 0.000 0.820 48 L CB 0.978 42.902 42.059 -0.226 0.000 1.135 48 L HN 0.491 nan 8.230 nan 0.000 0.445 49 T N 2.104 116.671 114.554 0.022 0.000 2.888 49 T HA 0.537 4.887 4.350 -0.000 0.000 0.288 49 T C -0.609 174.195 174.700 0.174 0.000 1.063 49 T CA -0.963 61.196 62.100 0.099 0.000 1.010 49 T CB 0.939 69.826 68.868 0.030 0.000 1.214 49 T HN 0.585 nan 8.240 nan 0.000 0.533 50 L N 1.883 123.143 121.223 0.061 0.000 2.290 50 L HA 0.536 4.875 4.340 -0.000 0.000 0.284 50 L C 1.441 178.176 176.870 -0.226 0.000 1.078 50 L CA 0.384 55.074 54.840 -0.251 0.000 0.815 50 L CB 1.249 42.994 42.059 -0.522 0.000 1.162 50 L HN 0.932 nan 8.230 nan 0.000 0.435 51 S N 3.262 118.811 115.700 -0.252 0.000 2.355 51 S HA 0.116 4.586 4.470 -0.000 0.000 0.216 51 S C 0.122 174.638 174.600 -0.139 0.000 1.037 51 S CA 1.014 59.118 58.200 -0.160 0.000 0.955 51 S CB -0.155 62.953 63.200 -0.155 0.000 0.877 51 S HN 0.934 nan 8.310 nan 0.000 0.488 52 H N -2.738 116.161 119.070 -0.284 0.000 2.967 52 H HA 0.535 5.090 4.556 -0.000 0.000 0.318 52 H C -1.325 173.751 175.328 -0.420 0.000 1.375 52 H CA -1.222 54.634 56.048 -0.321 0.000 1.132 52 H CB -0.344 29.352 29.762 -0.111 0.000 1.848 52 H HN 0.118 nan 8.280 nan 0.000 0.524 53 F N 0.832 120.850 119.950 0.113 0.000 2.380 53 F HA 0.556 5.083 4.527 0.000 0.000 0.325 53 F C 1.582 177.460 175.800 0.130 0.000 1.136 53 F CA 1.269 59.277 58.000 0.013 0.000 1.171 53 F CB 0.925 39.907 39.000 -0.029 0.000 1.230 53 F HN 1.154 nan 8.300 nan 0.000 0.554 54 G N 1.343 110.250 108.800 0.178 0.000 2.712 54 G HA2 -0.146 3.813 3.960 -0.000 0.000 0.683 54 G HA3 -0.146 3.813 3.960 -0.000 0.000 0.683 54 G C -1.036 173.904 174.900 0.067 0.000 1.320 54 G CA -1.280 43.893 45.100 0.123 0.000 0.847 54 G HN 0.649 nan 8.290 nan 0.000 0.553 55 K N -0.765 119.681 120.400 0.076 0.000 2.336 55 K HA 0.414 4.734 4.320 -0.000 0.000 0.262 55 K C 1.012 177.677 176.600 0.108 0.000 0.992 55 K CA -0.070 56.257 56.287 0.067 0.000 0.927 55 K CB 0.379 32.940 32.500 0.101 0.000 0.956 55 K HN 0.630 nan 8.250 nan 0.000 0.495 56 c N 0.000 118.623 118.600 0.038 0.000 2.653 56 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 56 c CA 0.000 56.360 56.329 0.052 0.000 1.963 56 c CB 0.000 42.504 42.510 -0.010 0.000 2.134 56 c HN 0.000 nan 8.230 nan 0.000 0.568