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 3abm_1_L DATA FIRST_RESID 2 DATA SEQUENCE HYEEGPGKNI PFSVENKWRL LAMMTLFFGS GFAAPFFIVR HQLLKK 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.243 175.328 -0.142 0.000 0.993 2 H CA 0.000 55.847 56.048 -0.335 0.000 1.023 2 H CB 0.000 29.631 29.762 -0.218 0.000 1.292 3 Y N 0.661 121.270 120.300 0.515 0.000 2.453 3 Y HA 0.253 4.803 4.550 0.000 0.000 0.326 3 Y C 1.041 176.993 175.900 0.087 0.000 1.186 3 Y CA -0.729 57.499 58.100 0.213 0.000 1.200 3 Y CB 0.622 39.208 38.460 0.210 0.000 1.247 3 Y HN 0.319 nan 8.280 nan 0.000 0.482 4 E N 1.545 121.870 120.200 0.207 0.000 2.413 4 E HA 0.036 4.386 4.350 0.000 0.000 0.263 4 E C -0.776 175.856 176.600 0.055 0.000 1.015 4 E CA 0.187 56.635 56.400 0.080 0.000 0.916 4 E CB 0.625 30.343 29.700 0.031 0.000 0.947 4 E HN 0.625 nan 8.360 nan 0.000 0.440 5 E N -0.391 119.813 120.200 0.008 0.000 2.312 5 E HA 0.612 4.962 4.350 0.000 0.000 0.267 5 E C -0.308 176.277 176.600 -0.024 0.000 0.894 5 E CA -0.647 55.748 56.400 -0.008 0.000 0.773 5 E CB 2.023 31.703 29.700 -0.034 0.000 1.241 5 E HN 0.625 nan 8.360 nan 0.000 0.432 6 G N 1.954 110.738 108.800 -0.028 0.000 2.555 6 G HA2 -0.120 3.840 3.960 0.000 0.000 0.686 6 G HA3 -0.120 3.840 3.960 0.000 0.000 0.686 6 G C -2.904 171.969 174.900 -0.045 0.000 1.275 6 G CA -1.362 43.718 45.100 -0.033 0.000 0.871 6 G HN 0.364 nan 8.290 nan 0.000 0.603 7 P HA 0.335 nan 4.420 nan 0.000 0.263 7 P C 1.205 178.463 177.300 -0.071 0.000 1.175 7 P CA 2.381 65.451 63.100 -0.050 0.000 0.761 7 P CB 0.597 32.274 31.700 -0.038 0.000 0.794 8 G N 2.330 111.069 108.800 -0.102 0.000 2.179 8 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 8 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 8 G C 1.002 175.802 174.900 -0.166 0.000 0.977 8 G CA 0.167 45.184 45.100 -0.138 0.000 0.641 8 G HN 0.500 nan 8.290 nan 0.000 0.533 9 K N 0.313 120.632 120.400 -0.134 0.000 2.412 9 K HA 0.139 4.459 4.320 0.000 0.000 0.202 9 K C 1.167 177.688 176.600 -0.131 0.000 1.102 9 K CA 0.648 56.862 56.287 -0.122 0.000 1.027 9 K CB 0.158 32.618 32.500 -0.067 0.000 0.931 9 K HN 0.611 nan 8.250 nan 0.000 0.557 10 N N 1.871 120.491 118.700 -0.133 0.000 2.455 10 N HA 0.083 4.823 4.740 0.000 0.000 0.258 10 N C 0.065 175.478 175.510 -0.163 0.000 1.158 10 N CA -0.231 52.750 53.050 -0.114 0.000 0.893 10 N CB -0.518 37.930 38.487 -0.065 0.000 1.173 10 N HN 0.199 nan 8.380 nan 0.000 0.503 11 I N -4.711 115.702 120.570 -0.261 0.000 2.913 11 I HA 0.476 4.646 4.170 0.000 0.000 0.302 11 I C -2.235 173.663 176.117 -0.366 0.000 1.246 11 I CA -2.002 59.074 61.300 -0.374 0.000 1.010 11 I CB 2.331 39.864 38.000 -0.780 0.000 1.259 11 I HN -0.342 nan 8.210 nan 0.000 0.434 12 P HA 0.157 nan 4.420 nan 0.000 0.249 12 P C -0.435 176.846 177.300 -0.031 0.000 1.229 12 P CA 0.520 63.564 63.100 -0.094 0.000 0.788 12 P CB -0.283 31.418 31.700 0.000 0.000 1.072 13 F N -2.020 117.861 119.950 -0.115 0.000 2.561 13 F HA 0.724 5.251 4.527 0.000 0.000 0.321 13 F C 0.123 175.875 175.800 -0.081 0.000 1.065 13 F CA -1.776 56.158 58.000 -0.110 0.000 0.934 13 F CB 0.809 39.717 39.000 -0.152 0.000 1.215 13 F HN -0.369 nan 8.300 nan 0.000 0.471 14 S N 0.587 116.315 115.700 0.046 0.000 2.545 14 S HA 0.440 4.910 4.470 0.000 0.000 0.275 14 S C 0.268 174.894 174.600 0.043 0.000 1.299 14 S CA -0.218 57.968 58.200 -0.023 0.000 1.048 14 S CB 1.078 64.281 63.200 0.004 0.000 0.938 14 S HN 1.170 nan 8.310 nan 0.000 0.496 15 V N 2.602 122.494 119.914 -0.036 0.000 3.085 15 V HA 0.466 4.586 4.120 0.000 0.000 0.345 15 V C 1.287 177.364 176.094 -0.028 0.000 1.397 15 V CA 0.046 62.347 62.300 0.001 0.000 1.165 15 V CB -0.040 31.776 31.823 -0.011 0.000 1.153 15 V HN 0.756 nan 8.190 nan 0.000 0.495 16 E N 2.032 122.218 120.200 -0.024 0.000 2.110 16 E HA -0.088 4.262 4.350 0.000 0.000 0.193 16 E C 0.997 177.585 176.600 -0.020 0.000 0.988 16 E CA 1.184 57.570 56.400 -0.022 0.000 0.804 16 E CB 0.050 29.743 29.700 -0.011 0.000 0.745 16 E HN 0.792 nan 8.360 nan 0.000 0.458 17 N N -0.346 118.347 118.700 -0.012 0.000 2.354 17 N HA 0.033 4.773 4.740 0.000 0.000 0.287 17 N C 0.246 175.701 175.510 -0.092 0.000 1.016 17 N CA -0.155 52.882 53.050 -0.020 0.000 0.871 17 N CB 1.138 39.656 38.487 0.051 0.000 1.299 17 N HN 0.080 nan 8.380 nan 0.000 0.482 18 K N 2.286 122.525 120.400 -0.269 0.000 2.362 18 K HA -0.027 4.293 4.320 0.000 0.000 0.200 18 K C 0.634 176.929 176.600 -0.507 0.000 1.046 18 K CA 0.789 56.804 56.287 -0.454 0.000 0.952 18 K CB 0.075 32.166 32.500 -0.680 0.000 0.753 18 K HN 0.528 nan 8.250 nan 0.000 0.466 19 W N 1.181 122.498 121.300 0.028 0.000 2.574 19 W HA 0.260 4.920 4.660 -0.000 0.000 0.282 19 W C 2.528 179.063 176.519 0.028 0.000 1.197 19 W CA -0.400 56.960 57.345 0.025 0.000 1.376 19 W CB 0.037 29.509 29.460 0.018 0.000 1.091 19 W HN -0.079 nan 8.180 nan 0.000 0.569 20 R N 0.988 121.620 120.500 0.220 0.000 2.091 20 R HA -0.222 4.118 4.340 0.000 0.000 0.238 20 R C 2.130 178.485 176.300 0.092 0.000 1.136 20 R CA 1.824 58.004 56.100 0.134 0.000 0.959 20 R CB -0.740 29.620 30.300 0.100 0.000 0.856 20 R HN 0.195 nan 8.270 nan 0.000 0.437 21 L N 1.104 122.360 121.223 0.054 0.000 2.012 21 L HA -0.190 4.150 4.340 0.000 0.000 0.210 21 L C 2.179 179.073 176.870 0.040 0.000 1.073 21 L CA 1.572 56.437 54.840 0.043 0.000 0.748 21 L CB -0.747 41.326 42.059 0.024 0.000 0.891 21 L HN 0.270 nan 8.230 nan 0.000 0.431 22 L N 0.106 121.359 121.223 0.050 0.000 1.990 22 L HA -0.214 4.126 4.340 0.000 0.000 0.213 22 L C 2.559 179.497 176.870 0.113 0.000 1.072 22 L CA 2.368 57.265 54.840 0.095 0.000 0.755 22 L CB -1.292 40.873 42.059 0.177 0.000 0.889 22 L HN 0.335 nan 8.230 nan 0.000 0.432 23 A N -1.282 121.613 122.820 0.125 0.000 1.940 23 A HA -0.235 4.085 4.320 0.000 0.000 0.219 23 A C 2.209 179.840 177.584 0.080 0.000 1.176 23 A CA 2.250 54.348 52.037 0.102 0.000 0.631 23 A CB -0.533 18.525 19.000 0.096 0.000 0.814 23 A HN 0.514 nan 8.150 nan 0.000 0.446 24 M N -1.147 118.487 119.600 0.058 0.000 2.236 24 M HA 0.061 4.541 4.480 0.000 0.000 0.266 24 M C 2.258 178.572 176.300 0.023 0.000 1.070 24 M CA 1.242 56.557 55.300 0.025 0.000 1.137 24 M CB -1.156 31.435 32.600 -0.015 0.000 1.378 24 M HN 0.452 nan 8.290 nan 0.000 0.426 25 M N -1.042 118.577 119.600 0.032 0.000 2.159 25 M HA -0.184 4.296 4.480 0.000 0.000 0.263 25 M C 2.074 178.554 176.300 0.300 0.000 1.063 25 M CA 1.528 56.911 55.300 0.137 0.000 1.110 25 M CB -0.812 31.896 32.600 0.181 0.000 1.374 25 M HN 0.216 nan 8.290 nan 0.000 0.411 26 T N 1.334 116.008 114.554 0.200 0.000 2.684 26 T HA -0.111 4.239 4.350 0.000 0.000 0.267 26 T C 1.784 176.572 174.700 0.148 0.000 1.036 26 T CA 1.274 63.477 62.100 0.171 0.000 1.148 26 T CB -0.298 68.640 68.868 0.117 0.000 0.863 26 T HN 0.299 nan 8.240 nan 0.000 0.436 27 L N -0.324 120.967 121.223 0.114 0.000 2.083 27 L HA -0.027 4.313 4.340 0.000 0.000 0.209 27 L C 2.190 179.109 176.870 0.082 0.000 1.083 27 L CA 1.160 56.050 54.840 0.085 0.000 0.752 27 L CB -0.534 41.565 42.059 0.066 0.000 0.899 27 L HN 0.211 nan 8.230 nan 0.000 0.433 28 F N 0.528 120.422 119.950 -0.092 0.000 2.014 28 F HA -0.225 4.302 4.527 0.000 0.000 0.295 28 F C 2.218 177.877 175.800 -0.234 0.000 1.145 28 F CA 1.595 59.453 58.000 -0.237 0.000 1.178 28 F CB -0.543 38.187 39.000 -0.450 0.000 0.972 28 F HN -0.154 nan 8.300 nan 0.000 0.476 29 F N 0.451 120.412 119.950 0.017 0.000 2.186 29 F HA -0.021 4.506 4.527 0.000 0.000 0.299 29 F C 2.688 178.488 175.800 -0.000 0.000 1.090 29 F CA 1.118 59.086 58.000 -0.054 0.000 1.307 29 F CB -1.359 37.663 39.000 0.037 0.000 1.019 29 F HN 0.112 nan 8.300 nan 0.000 0.489 30 G N 0.000 108.931 108.800 0.219 0.000 2.469 30 G HA2 -0.329 3.631 3.960 0.000 0.000 0.219 30 G HA3 -0.329 3.631 3.960 0.000 0.000 0.219 30 G C 1.775 176.766 174.900 0.152 0.000 1.150 30 G CA 1.342 46.550 45.100 0.180 0.000 0.763 30 G HN 0.453 nan 8.290 nan 0.000 0.561 31 S N 0.636 116.364 115.700 0.046 0.000 2.383 31 S HA 0.050 4.520 4.470 0.000 0.000 0.227 31 S C 2.471 177.085 174.600 0.024 0.000 1.026 31 S CA 1.503 59.708 58.200 0.009 0.000 0.981 31 S CB -0.835 62.330 63.200 -0.059 0.000 0.818 31 S HN 0.471 nan 8.310 nan 0.000 0.472 32 G N 0.682 109.468 108.800 -0.022 0.000 2.421 32 G HA2 -0.125 3.835 3.960 0.000 0.000 0.216 32 G HA3 -0.125 3.835 3.960 0.000 0.000 0.216 32 G C 1.205 176.194 174.900 0.149 0.000 1.171 32 G CA 0.723 45.819 45.100 -0.006 0.000 0.775 32 G HN 0.496 nan 8.290 nan 0.000 0.543 33 F N 2.236 122.239 119.950 0.089 0.000 2.171 33 F HA 0.115 4.642 4.527 -0.000 0.000 0.300 33 F C 2.731 178.715 175.800 0.308 0.000 1.090 33 F CA 1.230 59.339 58.000 0.181 0.000 1.293 33 F CB 0.018 39.123 39.000 0.175 0.000 1.013 33 F HN 0.220 nan 8.300 nan 0.000 0.486 34 A N -0.191 122.839 122.820 0.350 0.000 1.970 34 A HA 0.128 4.448 4.320 0.000 0.000 0.216 34 A C 2.360 180.195 177.584 0.419 0.000 1.170 34 A CA 1.060 53.356 52.037 0.431 0.000 0.645 34 A CB -1.311 17.913 19.000 0.373 0.000 0.816 34 A HN 0.402 nan 8.150 nan 0.000 0.447 35 A N 0.827 123.772 122.820 0.208 0.000 1.892 35 A HA -0.096 4.224 4.320 0.000 0.000 0.218 35 A C 0.223 177.860 177.584 0.089 0.000 1.188 35 A CA 2.038 54.166 52.037 0.151 0.000 0.631 35 A CB -1.761 17.260 19.000 0.034 0.000 0.822 35 A HN 0.439 nan 8.150 nan 0.000 0.447 36 P HA -0.125 nan 4.420 nan 0.000 0.218 36 P C 0.963 178.064 177.300 -0.331 0.000 1.148 36 P CA 1.004 63.946 63.100 -0.263 0.000 0.822 36 P CB -0.202 31.219 31.700 -0.466 0.000 0.784 37 F N -2.292 117.576 119.950 -0.136 0.000 2.171 37 F HA -0.128 4.399 4.527 -0.000 0.000 0.300 37 F C 1.952 177.562 175.800 -0.316 0.000 1.090 37 F CA 1.259 59.113 58.000 -0.244 0.000 1.293 37 F CB -1.210 37.593 39.000 -0.329 0.000 1.013 37 F HN -0.130 nan 8.300 nan 0.000 0.486 38 F N -0.493 119.526 119.950 0.116 0.000 2.416 38 F HA 0.018 4.545 4.527 0.000 0.000 0.296 38 F C 2.156 177.988 175.800 0.053 0.000 1.099 38 F CA 0.624 58.670 58.000 0.078 0.000 1.427 38 F CB -0.571 38.462 39.000 0.055 0.000 1.079 38 F HN -0.116 nan 8.300 nan 0.000 0.536 39 I N -1.076 119.576 120.570 0.137 0.000 2.286 39 I HA -0.214 3.956 4.170 0.000 0.000 0.245 39 I C 2.236 178.399 176.117 0.078 0.000 1.104 39 I CA 0.639 61.998 61.300 0.098 0.000 1.397 39 I CB -0.497 37.521 38.000 0.030 0.000 1.072 39 I HN -0.117 nan 8.210 nan 0.000 0.417 40 V N 1.121 121.024 119.914 -0.020 0.000 2.287 40 V HA -0.323 3.797 4.120 0.000 0.000 0.248 40 V C 2.676 178.763 176.094 -0.011 0.000 1.053 40 V CA 2.171 64.446 62.300 -0.042 0.000 1.027 40 V CB -0.787 30.973 31.823 -0.104 0.000 0.646 40 V HN 0.442 nan 8.190 nan 0.000 0.447 41 R N -0.555 119.938 120.500 -0.012 0.000 2.081 41 R HA -0.258 4.082 4.340 0.000 0.000 0.235 41 R C 2.413 178.754 176.300 0.068 0.000 1.131 41 R CA 2.300 58.398 56.100 -0.004 0.000 0.960 41 R CB -0.512 29.752 30.300 -0.059 0.000 0.856 41 R HN 0.720 nan 8.270 nan 0.000 0.436 42 H N 0.365 119.448 119.070 0.022 0.000 2.319 42 H HA -0.127 4.429 4.556 0.000 0.000 0.297 42 H C 2.012 177.345 175.328 0.009 0.000 1.097 42 H CA 2.255 58.322 56.048 0.031 0.000 1.285 42 H CB 0.002 29.790 29.762 0.043 0.000 1.368 42 H HN 0.231 nan 8.280 nan 0.000 0.495 43 Q N 0.121 119.884 119.800 -0.062 0.000 2.046 43 Q HA -0.090 4.250 4.340 0.000 0.000 0.200 43 Q C 2.786 178.715 176.000 -0.118 0.000 0.975 43 Q CA 1.383 57.099 55.803 -0.145 0.000 0.836 43 Q CB -0.292 28.416 28.738 -0.051 0.000 0.896 43 Q HN 0.526 nan 8.270 nan 0.000 0.428 44 L N 0.229 121.413 121.223 -0.066 0.000 2.046 44 L HA -0.159 4.181 4.340 0.000 0.000 0.208 44 L C 2.104 178.941 176.870 -0.054 0.000 1.077 44 L CA 0.811 55.620 54.840 -0.051 0.000 0.747 44 L CB -0.391 41.648 42.059 -0.033 0.000 0.896 44 L HN 0.151 nan 8.230 nan 0.000 0.432 45 L N -0.373 120.818 121.223 -0.053 0.000 2.675 45 L HA -0.072 4.268 4.340 0.000 0.000 0.239 45 L C 2.064 178.890 176.870 -0.072 0.000 1.151 45 L CA 0.451 55.267 54.840 -0.040 0.000 0.905 45 L CB -0.192 41.866 42.059 -0.001 0.000 1.057 45 L HN 0.247 nan 8.230 nan 0.000 0.435 46 K N -0.235 120.095 120.400 -0.117 0.000 2.286 46 K HA 0.120 4.440 4.320 0.000 0.000 0.203 46 K C 0.691 177.240 176.600 -0.085 0.000 1.078 46 K CA 0.307 56.509 56.287 -0.140 0.000 0.957 46 K CB 0.838 33.188 32.500 -0.249 0.000 1.018 46 K HN -0.019 nan 8.250 nan 0.000 0.484 47 K N 0.000 120.354 120.400 -0.076 0.000 2.780 47 K HA 0.000 4.320 4.320 0.000 0.000 0.191 47 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 47 K CB 0.000 32.474 32.500 -0.044 0.000 1.064 47 K HN 0.000 nan 8.250 nan 0.000 0.543