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 1cho_1_I DATA FIRST_RESID 4 DATA SEQUENCE VSVDcSEYPK PAcTLEYRPL cGSDNKTYGN KcNFcNAVVE SNGTLTLSHF DATA SEQUENCE GKc 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 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.177 176.094 0.139 0.000 1.182 4 V CA 0.000 62.338 62.300 0.063 0.000 1.235 4 V CB 0.000 31.793 31.823 -0.050 0.000 1.184 5 S N 2.484 118.244 115.700 0.100 0.000 2.475 5 S HA 0.638 5.125 4.470 0.027 0.000 0.281 5 S C -0.278 174.392 174.600 0.116 0.000 1.198 5 S CA -0.409 57.849 58.200 0.096 0.000 1.063 5 S CB 1.320 64.559 63.200 0.064 0.000 0.972 5 S HN 0.535 nan 8.310 nan 0.000 0.486 6 V N 4.513 124.502 119.914 0.125 0.000 2.328 6 V HA 0.258 4.395 4.120 0.027 0.000 0.278 6 V C -0.163 175.996 176.094 0.108 0.000 1.021 6 V CA -0.877 61.504 62.300 0.134 0.000 0.838 6 V CB 1.223 33.131 31.823 0.143 0.000 0.999 6 V HN 0.836 nan 8.190 nan 0.000 0.447 7 D N 4.001 124.457 120.400 0.093 0.000 2.359 7 D HA 0.234 4.890 4.640 0.027 0.000 0.230 7 D C 0.255 176.612 176.300 0.095 0.000 1.118 7 D CA -0.263 53.784 54.000 0.078 0.000 0.844 7 D CB 1.098 41.943 40.800 0.074 0.000 1.059 7 D HN 0.497 nan 8.370 nan 0.000 0.493 8 c N 3.283 121.916 118.600 0.055 0.000 2.470 8 c HA 0.237 4.824 4.570 0.027 0.000 0.311 8 c C 1.949 176.156 174.090 0.195 0.000 1.387 8 c CA -0.444 55.932 56.329 0.078 0.000 1.783 8 c CB -1.543 40.868 42.510 -0.164 0.000 2.416 8 c HN 0.678 nan 8.230 nan 0.000 0.558 9 S N 1.523 117.311 115.700 0.148 0.000 2.507 9 S HA -0.113 4.374 4.470 0.027 0.000 0.235 9 S C 1.438 176.091 174.600 0.089 0.000 0.988 9 S CA 1.298 59.554 58.200 0.094 0.000 0.944 9 S CB -0.065 63.170 63.200 0.058 0.000 0.762 9 S HN 0.768 nan 8.310 nan 0.000 0.526 10 E N -0.880 119.398 120.200 0.131 0.000 2.481 10 E HA 0.178 4.545 4.350 0.027 0.000 0.198 10 E C -0.361 176.119 176.600 -0.201 0.000 1.027 10 E CA -0.014 56.347 56.400 -0.065 0.000 0.900 10 E CB 0.114 29.724 29.700 -0.151 0.000 0.993 10 E HN 0.494 nan 8.360 nan 0.000 0.482 11 Y N 1.639 121.924 120.300 -0.026 0.000 2.374 11 Y HA 0.307 4.874 4.550 0.029 0.000 0.322 11 Y C -1.594 174.284 175.900 -0.036 0.000 1.275 11 Y CA -2.590 55.490 58.100 -0.034 0.000 1.307 11 Y CB 0.193 38.620 38.460 -0.054 0.000 1.282 11 Y HN -0.066 nan 8.280 nan 0.000 0.509 12 P HA 0.226 nan 4.420 nan 0.000 0.274 12 P C -1.613 175.691 177.300 0.006 0.000 1.246 12 P CA -0.529 62.651 63.100 0.132 0.000 0.795 12 P CB 1.050 32.794 31.700 0.074 0.000 1.006 13 K N 1.358 121.784 120.400 0.044 0.000 2.443 13 K HA 0.309 4.646 4.320 0.027 0.000 0.252 13 K C -1.810 174.806 176.600 0.025 0.000 0.933 13 K CA -1.502 54.751 56.287 -0.057 0.000 0.792 13 K CB 2.474 34.871 32.500 -0.173 0.000 1.185 13 K HN 0.296 nan 8.250 nan 0.000 0.425 14 P HA 0.021 nan 4.420 nan 0.000 0.240 14 P C -0.457 176.860 177.300 0.028 0.000 1.190 14 P CA 0.331 63.443 63.100 0.020 0.000 0.781 14 P CB 0.546 32.250 31.700 0.005 0.000 0.931 15 A N -0.494 122.341 122.820 0.025 0.000 2.371 15 A HA 0.610 4.946 4.320 0.027 0.000 0.311 15 A C -0.816 176.799 177.584 0.052 0.000 1.068 15 A CA -0.402 51.654 52.037 0.032 0.000 0.744 15 A CB 1.063 20.070 19.000 0.012 0.000 1.239 15 A HN 0.147 nan 8.150 nan 0.000 0.435 16 c N 1.065 119.705 118.600 0.068 0.000 2.712 16 c HA 0.810 5.396 4.570 0.027 0.000 0.308 16 c C 0.921 175.057 174.090 0.076 0.000 1.201 16 c CA -0.201 56.183 56.329 0.092 0.000 1.554 16 c CB 1.804 44.384 42.510 0.118 0.000 2.117 16 c HN 1.038 nan 8.230 nan 0.000 0.480 17 T N 0.242 114.844 114.554 0.080 0.000 2.856 17 T HA 0.369 4.735 4.350 0.027 0.000 0.306 17 T C 0.120 174.867 174.700 0.080 0.000 1.062 17 T CA -0.204 61.938 62.100 0.069 0.000 1.083 17 T CB 0.234 69.141 68.868 0.066 0.000 0.984 17 T HN 0.530 nan 8.240 nan 0.000 0.542 18 L N 0.712 121.978 121.223 0.072 0.000 2.984 18 L HA 0.265 4.621 4.340 0.027 0.000 0.246 18 L C 1.204 178.133 176.870 0.098 0.000 1.268 18 L CA -0.684 54.205 54.840 0.082 0.000 1.054 18 L CB -0.474 41.623 42.059 0.063 0.000 1.393 18 L HN 0.751 nan 8.230 nan 0.000 0.532 19 E N 0.568 120.829 120.200 0.102 0.000 2.392 19 E HA -0.057 4.310 4.350 0.027 0.000 0.259 19 E C -1.281 175.427 176.600 0.180 0.000 1.108 19 E CA -0.319 56.152 56.400 0.118 0.000 0.916 19 E CB 1.087 30.840 29.700 0.089 0.000 0.989 19 E HN 0.210 nan 8.360 nan 0.000 0.432 20 Y N 1.456 121.780 120.300 0.040 0.000 2.402 20 Y HA 0.358 4.917 4.550 0.015 0.000 0.332 20 Y C -0.449 175.478 175.900 0.044 0.000 0.960 20 Y CA -0.679 57.445 58.100 0.040 0.000 1.228 20 Y CB 0.772 39.250 38.460 0.030 0.000 1.120 20 Y HN 0.397 nan 8.280 nan 0.000 0.491 21 R N 7.377 127.742 120.500 -0.224 0.000 2.718 21 R HA 0.236 4.592 4.340 0.027 0.000 0.266 21 R C -3.026 173.116 176.300 -0.265 0.000 1.776 21 R CA -1.749 54.242 56.100 -0.181 0.000 1.567 21 R CB 0.835 31.117 30.300 -0.029 0.000 1.336 21 R HN 0.477 nan 8.270 nan 0.000 0.619 22 P HA 0.053 nan 4.420 nan 0.000 0.268 22 P C -0.639 176.511 177.300 -0.250 0.000 1.208 22 P CA -0.097 62.752 63.100 -0.418 0.000 0.777 22 P CB 0.810 32.197 31.700 -0.522 0.000 0.875 23 L N 2.004 123.075 121.223 -0.254 0.000 2.381 23 L HA 0.413 4.769 4.340 0.027 0.000 0.268 23 L C -0.039 176.624 176.870 -0.345 0.000 0.997 23 L CA -0.551 54.019 54.840 -0.449 0.000 0.818 23 L CB 1.711 43.322 42.059 -0.747 0.000 1.310 23 L HN 0.432 nan 8.230 nan 0.000 0.416 24 c N 1.984 120.275 118.600 -0.516 0.000 2.285 24 c HA 0.842 5.428 4.570 0.027 0.000 0.335 24 c C 0.881 174.798 174.090 -0.288 0.000 1.267 24 c CA -0.362 55.699 56.329 -0.445 0.000 1.762 24 c CB -0.596 41.344 42.510 -0.949 0.000 2.365 24 c HN 0.931 nan 8.230 nan 0.000 0.527 25 G N 3.509 112.332 108.800 0.038 0.000 2.522 25 G HA2 0.391 4.367 3.960 0.027 0.000 0.304 25 G HA3 0.391 4.367 3.960 0.027 0.000 0.304 25 G C 0.901 175.847 174.900 0.077 0.000 1.210 25 G CA 0.286 45.488 45.100 0.170 0.000 0.960 25 G HN 1.112 nan 8.290 nan 0.000 0.497 26 S N -0.513 115.239 115.700 0.087 0.000 2.469 26 S HA -0.143 4.344 4.470 0.027 0.000 0.238 26 S C 1.380 176.014 174.600 0.058 0.000 0.998 26 S CA 1.547 59.779 58.200 0.053 0.000 0.957 26 S CB -0.179 63.046 63.200 0.042 0.000 0.764 26 S HN 0.653 nan 8.310 nan 0.000 0.514 27 D N 1.199 121.654 120.400 0.091 0.000 2.363 27 D HA -0.029 4.627 4.640 0.027 0.000 0.220 27 D C 0.581 176.913 176.300 0.054 0.000 0.994 27 D CA 0.160 54.207 54.000 0.078 0.000 0.890 27 D CB -1.148 39.720 40.800 0.113 0.000 0.906 27 D HN 0.561 nan 8.370 nan 0.000 0.530 28 N N -0.323 118.405 118.700 0.047 0.000 2.815 28 N HA -0.181 4.576 4.740 0.027 0.000 0.249 28 N C -1.076 174.425 175.510 -0.015 0.000 1.114 28 N CA 0.290 53.348 53.050 0.014 0.000 0.717 28 N CB -0.736 37.761 38.487 0.016 0.000 1.074 28 N HN 0.270 nan 8.380 nan 0.000 0.555 29 K N 0.389 120.785 120.400 -0.007 0.000 2.207 29 K HA 0.361 4.697 4.320 0.027 0.000 0.255 29 K C -0.524 175.920 176.600 -0.259 0.000 0.941 29 K CA -0.392 55.797 56.287 -0.164 0.000 0.825 29 K CB 1.498 33.839 32.500 -0.265 0.000 1.119 29 K HN -0.036 nan 8.250 nan 0.000 0.430 30 T N 2.667 117.036 114.554 -0.308 0.000 2.749 30 T HA 0.248 4.614 4.350 0.027 0.000 0.295 30 T C -0.778 173.674 174.700 -0.413 0.000 0.936 30 T CA -0.220 61.732 62.100 -0.247 0.000 1.060 30 T CB 0.004 68.809 68.868 -0.105 0.000 0.904 30 T HN 0.251 nan 8.240 nan 0.000 0.500 31 Y N 0.956 121.241 120.300 -0.025 0.000 2.330 31 Y HA 0.450 5.015 4.550 0.025 0.000 0.336 31 Y C 1.596 177.485 175.900 -0.018 0.000 1.036 31 Y CA -0.768 57.347 58.100 0.025 0.000 1.125 31 Y CB 1.267 39.791 38.460 0.105 0.000 1.194 31 Y HN 0.801 nan 8.280 nan 0.000 0.469 32 G N 2.372 111.267 108.800 0.158 0.000 2.450 32 G HA2 -0.203 3.773 3.960 0.027 0.000 0.220 32 G HA3 -0.203 3.773 3.960 0.027 0.000 0.220 32 G C 0.147 175.059 174.900 0.020 0.000 1.130 32 G CA 1.268 46.455 45.100 0.146 0.000 0.760 32 G HN 0.744 nan 8.290 nan 0.000 0.557 33 N N -2.467 116.277 118.700 0.073 0.000 3.179 33 N HA 0.188 4.944 4.740 0.027 0.000 0.250 33 N C 0.562 176.119 175.510 0.078 0.000 1.507 33 N CA -0.265 52.813 53.050 0.046 0.000 0.883 33 N CB 0.506 39.039 38.487 0.077 0.000 1.435 33 N HN 0.056 nan 8.380 nan 0.000 0.532 34 K N -1.355 119.087 120.400 0.070 0.000 2.211 34 K HA -0.016 4.321 4.320 0.027 0.000 0.203 34 K C 1.575 178.202 176.600 0.044 0.000 1.050 34 K CA 1.260 57.595 56.287 0.080 0.000 0.945 34 K CB -0.751 31.803 32.500 0.091 0.000 0.732 34 K HN 0.512 nan 8.250 nan 0.000 0.451 35 c N 1.469 120.132 118.600 0.105 0.000 2.453 35 c HA -0.046 4.541 4.570 0.027 0.000 0.277 35 c C 2.655 176.773 174.090 0.047 0.000 1.262 35 c CA 1.359 57.780 56.329 0.154 0.000 1.718 35 c CB -1.266 41.408 42.510 0.273 0.000 2.031 35 c HN 0.725 nan 8.230 nan 0.000 0.480 36 N N 0.089 118.849 118.700 0.099 0.000 2.069 36 N HA -0.183 4.574 4.740 0.027 0.000 0.191 36 N C 1.625 177.147 175.510 0.019 0.000 1.031 36 N CA 2.186 55.309 53.050 0.123 0.000 0.852 36 N CB -0.857 37.760 38.487 0.217 0.000 1.018 36 N HN 0.620 nan 8.380 nan 0.000 0.423 37 F N 0.637 120.471 119.950 -0.193 0.000 2.134 37 F HA -0.126 4.423 4.527 0.037 0.000 0.299 37 F C 2.358 177.841 175.800 -0.529 0.000 1.097 37 F CA 1.206 58.894 58.000 -0.520 0.000 1.264 37 F CB -0.744 38.016 39.000 -0.400 0.000 1.001 37 F HN 0.124 nan 8.300 nan 0.000 0.479 38 c N 0.755 118.955 118.600 -0.665 0.000 2.446 38 c HA -0.130 4.456 4.570 0.027 0.000 0.277 38 c C 2.628 176.306 174.090 -0.687 0.000 1.275 38 c CA 1.132 56.908 56.329 -0.921 0.000 1.727 38 c CB -1.404 40.220 42.510 -1.477 0.000 2.010 38 c HN 0.525 nan 8.230 nan 0.000 0.486 39 N N 1.267 119.694 118.700 -0.454 0.000 2.166 39 N HA -0.081 4.675 4.740 0.027 0.000 0.186 39 N C 1.787 177.170 175.510 -0.212 0.000 1.019 39 N CA 1.689 54.656 53.050 -0.138 0.000 0.856 39 N CB -0.438 38.057 38.487 0.013 0.000 0.993 39 N HN 0.552 nan 8.380 nan 0.000 0.426 40 A N 0.358 122.974 122.820 -0.339 0.000 1.968 40 A HA 0.010 4.347 4.320 0.027 0.000 0.217 40 A C 2.486 179.822 177.584 -0.413 0.000 1.169 40 A CA 0.707 52.546 52.037 -0.330 0.000 0.638 40 A CB -0.468 18.291 19.000 -0.401 0.000 0.812 40 A HN 0.079 nan 8.150 nan 0.000 0.446 41 V N 0.383 119.931 119.914 -0.610 0.000 2.261 41 V HA -0.253 3.883 4.120 0.027 0.000 0.246 41 V C 2.782 178.701 176.094 -0.291 0.000 1.047 41 V CA 2.174 64.152 62.300 -0.538 0.000 1.015 41 V CB -0.874 30.528 31.823 -0.702 0.000 0.642 41 V HN 0.600 nan 8.190 nan 0.000 0.446 42 V N -1.238 118.535 119.914 -0.234 0.000 2.594 42 V HA -0.229 3.908 4.120 0.027 0.000 0.253 42 V C 2.123 178.165 176.094 -0.087 0.000 1.069 42 V CA 2.438 64.667 62.300 -0.118 0.000 1.082 42 V CB -0.726 31.068 31.823 -0.049 0.000 0.680 42 V HN 0.685 nan 8.190 nan 0.000 0.469 43 E N 1.418 121.560 120.200 -0.097 0.000 2.299 43 E HA -0.109 4.258 4.350 0.027 0.000 0.193 43 E C 2.070 178.632 176.600 -0.063 0.000 0.998 43 E CA 0.951 57.313 56.400 -0.064 0.000 0.851 43 E CB -0.045 29.622 29.700 -0.055 0.000 0.795 43 E HN 0.868 nan 8.360 nan 0.000 0.492 44 S N 0.287 115.931 115.700 -0.092 0.000 2.593 44 S HA -0.030 4.456 4.470 0.027 0.000 0.217 44 S C 0.734 175.295 174.600 -0.065 0.000 0.966 44 S CA 0.468 58.621 58.200 -0.078 0.000 0.914 44 S CB -0.027 63.107 63.200 -0.110 0.000 0.776 44 S HN 0.374 nan 8.310 nan 0.000 0.523 45 N N 0.933 119.596 118.700 -0.062 0.000 2.776 45 N HA -0.162 4.594 4.740 0.027 0.000 0.249 45 N C 0.686 176.165 175.510 -0.052 0.000 1.111 45 N CA 1.265 54.287 53.050 -0.047 0.000 0.711 45 N CB -1.805 36.663 38.487 -0.032 0.000 1.065 45 N HN 1.264 nan 8.380 nan 0.000 0.556 46 G N -1.847 106.909 108.800 -0.074 0.000 2.179 46 G HA2 -0.329 3.648 3.960 0.027 0.000 0.257 46 G HA3 -0.329 3.648 3.960 0.027 0.000 0.257 46 G C 0.766 175.628 174.900 -0.063 0.000 1.010 46 G CA 1.292 46.347 45.100 -0.075 0.000 0.736 46 G HN 0.739 nan 8.290 nan 0.000 0.513 47 T N -1.189 113.326 114.554 -0.065 0.000 3.054 47 T HA 0.317 4.684 4.350 0.027 0.000 0.259 47 T C 1.091 175.761 174.700 -0.050 0.000 1.092 47 T CA 0.997 63.069 62.100 -0.046 0.000 1.121 47 T CB -0.102 68.745 68.868 -0.036 0.000 0.912 47 T HN 0.635 nan 8.240 nan 0.000 0.489 48 L N 3.380 124.545 121.223 -0.096 0.000 2.276 48 L HA 0.554 4.911 4.340 0.027 0.000 0.286 48 L C 0.060 176.882 176.870 -0.079 0.000 1.061 48 L CA -0.019 54.759 54.840 -0.102 0.000 0.807 48 L CB 1.287 43.231 42.059 -0.191 0.000 1.177 48 L HN 0.159 nan 8.230 nan 0.000 0.429 49 T N 2.309 116.878 114.554 0.026 0.000 2.930 49 T HA 0.546 4.912 4.350 0.027 0.000 0.290 49 T C -0.533 174.267 174.700 0.167 0.000 1.052 49 T CA -0.931 61.223 62.100 0.089 0.000 1.017 49 T CB 1.272 70.165 68.868 0.042 0.000 1.137 49 T HN 0.588 nan 8.240 nan 0.000 0.511 50 L N 2.234 123.541 121.223 0.140 0.000 2.360 50 L HA 0.484 4.841 4.340 0.027 0.000 0.276 50 L C 1.461 178.258 176.870 -0.121 0.000 1.121 50 L CA 0.553 55.308 54.840 -0.140 0.000 0.845 50 L CB 1.090 42.929 42.059 -0.366 0.000 1.143 50 L HN 0.960 nan 8.230 nan 0.000 0.452 51 S N 3.477 119.077 115.700 -0.167 0.000 2.404 51 S HA 0.127 4.614 4.470 0.027 0.000 0.223 51 S C 0.004 174.603 174.600 -0.001 0.000 1.040 51 S CA 0.995 59.157 58.200 -0.063 0.000 0.957 51 S CB -0.241 62.927 63.200 -0.052 0.000 0.826 51 S HN 0.960 nan 8.310 nan 0.000 0.491 52 H N -3.203 115.747 119.070 -0.201 0.000 2.921 52 H HA 0.407 4.975 4.556 0.019 0.000 0.287 52 H C -1.283 173.847 175.328 -0.330 0.000 1.434 52 H CA -1.200 54.752 56.048 -0.160 0.000 1.178 52 H CB -0.554 29.194 29.762 -0.022 0.000 1.836 52 H HN 0.075 nan 8.280 nan 0.000 0.495 53 F N 1.212 121.199 119.950 0.061 0.000 2.444 53 F HA 0.482 5.016 4.527 0.012 0.000 0.331 53 F C 1.704 177.567 175.800 0.105 0.000 1.167 53 F CA 1.637 59.625 58.000 -0.020 0.000 1.262 53 F CB 0.763 39.738 39.000 -0.042 0.000 1.196 53 F HN 1.149 nan 8.300 nan 0.000 0.583 54 G N 1.635 110.502 108.800 0.112 0.000 2.756 54 G HA2 -0.198 3.778 3.960 0.027 0.000 0.678 54 G HA3 -0.198 3.778 3.960 0.027 0.000 0.678 54 G C -0.956 173.944 174.900 -0.001 0.000 1.349 54 G CA -1.194 43.948 45.100 0.070 0.000 0.847 54 G HN 0.666 nan 8.290 nan 0.000 0.548 55 K N -0.485 119.925 120.400 0.016 0.000 2.469 55 K HA 0.330 4.667 4.320 0.027 0.000 0.274 55 K C 1.190 177.842 176.600 0.086 0.000 0.983 55 K CA 0.109 56.406 56.287 0.016 0.000 0.974 55 K CB 0.177 32.714 32.500 0.061 0.000 0.913 55 K HN 0.663 nan 8.250 nan 0.000 0.493 56 c N 0.000 118.612 118.600 0.019 0.000 0.000 56 c HA 0.000 4.586 4.570 0.027 0.000 0.000 56 c CA 0.000 56.378 56.329 0.081 0.000 0.000 56 c CB 0.000 42.510 42.510 0.000 0.000 0.000 56 c HN 0.000 nan 8.230 nan 0.000 0.000