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 1bal_1_A DATA FIRST_RESID 1 DATA SEQUENCE YASLEEQNND ALSPAIRRLL AEHNLDASAI KGTGVGGRLT REDVEKHLAK DATA SEQUENCE A 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 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 1 Y C 0.000 175.901 175.900 0.001 0.000 1.272 1 Y CA 0.000 58.101 58.100 0.001 0.000 1.940 1 Y CB 0.000 38.461 38.460 0.001 0.000 1.050 2 A N -0.540 122.402 122.820 0.203 0.000 2.704 2 A HA 0.223 4.611 4.320 0.113 0.000 0.260 2 A C -1.271 176.361 177.584 0.081 0.000 1.144 2 A CA 0.464 52.568 52.037 0.112 0.000 0.985 2 A CB 0.216 19.255 19.000 0.064 0.000 1.256 2 A HN 0.588 8.864 8.150 0.210 0.000 0.598 3 S N -1.999 113.751 115.700 0.082 0.000 3.287 3 S HA 0.062 4.547 4.470 0.024 0.000 0.324 3 S C -0.245 174.349 174.600 -0.011 0.000 1.205 3 S CA -0.417 57.801 58.200 0.030 0.000 1.020 3 S CB 1.030 64.246 63.200 0.026 0.000 1.398 3 S HN -0.559 7.828 8.310 0.128 0.000 0.679 4 L N 0.898 122.107 121.223 -0.024 0.000 2.316 4 L HA 0.080 4.365 4.340 -0.092 0.000 0.207 4 L C 1.028 177.862 176.870 -0.061 0.000 1.070 4 L CA 1.219 56.024 54.840 -0.058 0.000 0.820 4 L CB 0.049 42.084 42.059 -0.041 0.000 0.992 4 L HN 0.248 8.472 8.230 -0.010 0.000 0.466 5 E N -0.649 119.535 120.200 -0.027 0.000 2.307 5 E HA -0.006 4.327 4.350 -0.028 0.000 0.195 5 E C -0.087 176.519 176.600 0.009 0.000 0.975 5 E CA -0.047 56.343 56.400 -0.015 0.000 0.878 5 E CB 0.640 30.338 29.700 -0.005 0.000 0.845 5 E HN -0.282 8.070 8.360 -0.014 0.000 0.488 6 E N -0.015 120.203 120.200 0.031 0.000 2.608 6 E HA -0.196 4.192 4.350 0.062 0.000 0.259 6 E C -0.341 176.341 176.600 0.136 0.000 0.951 6 E CA 1.076 57.524 56.400 0.079 0.000 0.945 6 E CB 0.170 29.933 29.700 0.105 0.000 0.916 6 E HN -0.379 7.994 8.360 0.022 0.000 0.477 7 Q N 5.811 125.691 119.800 0.133 0.000 2.239 7 Q HA 0.087 4.562 4.340 0.225 0.000 0.193 7 Q C -0.043 176.083 176.000 0.209 0.000 1.004 7 Q CA -1.229 54.683 55.803 0.182 0.000 1.040 7 Q CB 0.854 29.650 28.738 0.096 0.000 1.149 7 Q HN 0.050 8.375 8.270 0.092 0.000 0.535 8 N N -1.298 117.494 118.700 0.153 0.000 2.185 8 N HA -0.234 4.412 4.740 -0.156 0.000 0.243 8 N C -0.562 174.934 175.510 -0.024 0.000 1.276 8 N CA -0.008 53.031 53.050 -0.018 0.000 0.941 8 N CB 0.050 38.518 38.487 -0.033 0.000 1.129 8 N HN 0.055 8.531 8.380 0.159 0.000 0.417 9 N N 0.045 118.725 118.700 -0.033 0.000 2.283 9 N HA -0.111 4.610 4.740 -0.033 0.000 0.236 9 N C -1.089 174.420 175.510 -0.002 0.000 1.252 9 N CA 0.705 53.742 53.050 -0.022 0.000 0.856 9 N CB 0.322 38.799 38.487 -0.017 0.000 1.099 9 N HN 0.131 8.488 8.380 -0.039 0.000 0.444 10 D N 0.196 120.595 120.400 -0.002 0.000 2.929 10 D HA 0.036 4.682 4.640 0.011 0.000 0.246 10 D C -0.012 176.291 176.300 0.006 0.000 1.237 10 D CA 0.341 54.345 54.000 0.005 0.000 1.171 10 D CB 0.575 41.377 40.800 0.004 0.000 0.933 10 D HN 0.037 8.402 8.370 -0.008 0.000 0.216 11 A N -1.671 121.152 122.820 0.005 0.000 5.274 11 A HA 0.117 4.440 4.320 0.005 0.000 0.127 11 A C -1.340 176.248 177.584 0.006 0.000 1.033 11 A CA -0.075 51.965 52.037 0.006 0.000 1.722 11 A CB 0.292 19.296 19.000 0.007 0.000 2.569 11 A HN -0.218 7.934 8.150 0.005 0.000 1.155 12 L N -0.705 120.522 121.223 0.007 0.000 2.891 12 L HA 0.288 4.633 4.340 0.009 0.000 0.216 12 L C -0.867 176.007 176.870 0.007 0.000 1.209 12 L CA -0.248 54.596 54.840 0.008 0.000 0.957 12 L CB 1.084 43.148 42.059 0.009 0.000 1.876 12 L HN -0.007 8.227 8.230 0.007 0.000 0.532 13 S N -2.191 113.513 115.700 0.008 0.000 2.618 13 S HA 0.338 4.811 4.470 0.005 0.000 0.277 13 S C -1.669 172.933 174.600 0.004 0.000 1.138 13 S CA -2.069 56.134 58.200 0.006 0.000 0.844 13 S CB 1.888 65.091 63.200 0.006 0.000 1.127 13 S HN -0.227 8.088 8.310 0.009 0.000 0.474 14 P HA -0.110 4.310 4.420 -0.000 0.000 0.215 14 P C 0.680 177.978 177.300 -0.003 0.000 1.153 14 P CA 2.051 65.150 63.100 -0.001 0.000 0.853 14 P CB -0.285 31.414 31.700 -0.002 0.000 0.788 15 A N -2.689 120.128 122.820 -0.005 0.000 2.139 15 A HA -0.176 4.134 4.320 -0.017 0.000 0.221 15 A C 1.965 179.544 177.584 -0.007 0.000 1.159 15 A CA 2.239 54.269 52.037 -0.012 0.000 0.662 15 A CB -1.266 17.726 19.000 -0.014 0.000 0.796 15 A HN 0.322 8.461 8.150 -0.003 0.009 0.463 16 I N -2.776 117.795 120.570 0.002 0.000 2.381 16 I HA -0.460 3.721 4.170 0.018 0.000 0.255 16 I C 0.792 176.912 176.117 0.005 0.000 1.140 16 I CA 2.211 63.517 61.300 0.009 0.000 1.404 16 I CB -0.061 37.945 38.000 0.010 0.000 1.075 16 I HN -0.464 7.554 8.210 0.003 0.194 0.433 17 R N -2.902 117.597 120.500 -0.002 0.000 2.052 17 R HA -0.078 4.260 4.340 -0.002 0.000 0.224 17 R C 2.458 178.751 176.300 -0.012 0.000 1.149 17 R CA 2.286 58.383 56.100 -0.005 0.000 0.962 17 R CB -0.022 30.274 30.300 -0.006 0.000 0.856 17 R HN -0.320 7.905 8.270 -0.004 0.043 0.433 18 R N 0.104 120.592 120.500 -0.020 0.000 2.328 18 R HA -0.130 4.194 4.340 -0.028 0.000 0.207 18 R C 2.146 178.413 176.300 -0.055 0.000 1.056 18 R CA 1.081 57.161 56.100 -0.033 0.000 1.016 18 R CB -0.708 29.570 30.300 -0.036 0.000 0.872 18 R HN -0.188 8.071 8.270 -0.018 0.000 0.471 19 L N 1.202 122.399 121.223 -0.044 0.000 2.189 19 L HA -0.326 3.921 4.340 -0.155 0.000 0.214 19 L C 0.928 177.774 176.870 -0.041 0.000 1.097 19 L CA 3.402 58.203 54.840 -0.065 0.000 0.764 19 L CB -0.222 41.851 42.059 0.023 0.000 0.900 19 L HN 0.388 8.508 8.230 -0.024 0.095 0.436 20 L N -3.188 118.033 121.223 -0.002 0.000 2.141 20 L HA -0.425 3.958 4.340 0.072 0.000 0.209 20 L C 1.229 178.099 176.870 0.001 0.000 1.094 20 L CA 2.965 57.819 54.840 0.024 0.000 0.763 20 L CB -0.422 41.642 42.059 0.008 0.000 0.908 20 L HN -0.630 7.567 8.230 -0.007 0.029 0.437 21 A N -1.519 121.279 122.820 -0.036 0.000 1.935 21 A HA -0.174 4.137 4.320 -0.015 0.000 0.214 21 A C 2.608 180.144 177.584 -0.081 0.000 1.178 21 A CA 2.643 54.657 52.037 -0.039 0.000 0.640 21 A CB -0.758 18.221 19.000 -0.036 0.000 0.825 21 A HN 0.016 8.003 8.150 -0.043 0.137 0.447 22 E N 0.358 120.455 120.200 -0.171 0.000 2.097 22 E HA -0.301 3.947 4.350 -0.170 0.000 0.196 22 E C 1.474 177.902 176.600 -0.287 0.000 1.000 22 E CA 2.536 58.766 56.400 -0.282 0.000 0.804 22 E CB -0.050 29.371 29.700 -0.466 0.000 0.740 22 E HN -0.120 8.142 8.360 -0.164 0.000 0.454 23 H N -4.747 114.331 119.070 0.013 0.000 2.551 23 H HA 0.192 4.758 4.556 0.016 0.000 0.271 23 H C -0.679 174.661 175.328 0.020 0.000 0.984 23 H CA -0.350 55.710 56.048 0.019 0.000 1.164 23 H CB 0.265 30.043 29.762 0.028 0.000 1.437 23 H HN -0.731 7.369 8.280 -0.288 0.008 0.550 24 N N -1.078 117.665 118.700 0.073 0.000 2.758 24 N HA -0.391 4.366 4.740 0.028 0.000 0.248 24 N C -1.415 174.137 175.510 0.069 0.000 1.076 24 N CA 1.272 54.354 53.050 0.053 0.000 0.696 24 N CB -0.741 37.775 38.487 0.048 0.000 0.979 24 N HN 0.065 8.218 8.380 0.016 0.237 0.550 25 L N -1.986 119.286 121.223 0.081 0.000 2.346 25 L HA 0.223 4.606 4.340 0.071 0.000 0.276 25 L C -1.217 175.669 176.870 0.027 0.000 1.006 25 L CA -1.094 53.788 54.840 0.071 0.000 0.817 25 L CB 1.867 43.991 42.059 0.108 0.000 1.272 25 L HN -0.047 8.226 8.230 0.084 0.007 0.421 26 D N 1.427 121.831 120.400 0.007 0.000 2.210 26 D HA 0.098 4.734 4.640 -0.007 0.000 0.249 26 D C 0.335 176.608 176.300 -0.046 0.000 1.062 26 D CA -0.329 53.664 54.000 -0.012 0.000 0.891 26 D CB 1.808 42.604 40.800 -0.006 0.000 1.186 26 D HN 0.150 8.530 8.370 0.018 0.000 0.432 27 A N 3.580 126.376 122.820 -0.041 0.000 2.239 27 A HA -0.158 4.109 4.320 -0.088 0.000 0.209 27 A C 0.463 178.012 177.584 -0.058 0.000 1.171 27 A CA 1.946 53.948 52.037 -0.059 0.000 0.768 27 A CB -0.482 18.495 19.000 -0.037 0.000 0.790 27 A HN 0.317 8.452 8.150 -0.026 0.000 0.478 28 S N -1.902 113.772 115.700 -0.043 0.000 2.374 28 S HA -0.290 4.164 4.470 -0.025 0.000 0.227 28 S C 1.432 176.008 174.600 -0.041 0.000 1.037 28 S CA 2.588 60.770 58.200 -0.031 0.000 1.024 28 S CB -0.222 62.967 63.200 -0.017 0.000 0.861 28 S HN -0.390 7.815 8.310 -0.035 0.084 0.456 29 A N -0.476 122.305 122.820 -0.064 0.000 2.123 29 A HA 0.089 4.392 4.320 -0.028 0.000 0.214 29 A C -0.365 177.152 177.584 -0.112 0.000 1.152 29 A CA 1.064 53.059 52.037 -0.070 0.000 0.728 29 A CB 0.207 19.167 19.000 -0.067 0.000 0.814 29 A HN -0.532 7.568 8.150 -0.073 0.006 0.464 30 I N -4.158 116.325 120.570 -0.144 0.000 3.062 30 I HA 0.008 4.104 4.170 -0.123 0.000 0.318 30 I C -0.968 175.112 176.117 -0.063 0.000 1.026 30 I CA -1.630 59.594 61.300 -0.127 0.000 1.096 30 I CB 1.306 39.214 38.000 -0.154 0.000 1.348 30 I HN -0.941 7.009 8.210 -0.136 0.179 0.543 31 K N -0.128 120.246 120.400 -0.044 0.000 2.513 31 K HA 0.225 4.530 4.320 -0.025 0.000 0.251 31 K C -0.550 176.039 176.600 -0.019 0.000 0.939 31 K CA -1.104 55.168 56.287 -0.025 0.000 0.793 31 K CB 2.789 35.279 32.500 -0.016 0.000 1.241 31 K HN -0.004 8.219 8.250 -0.045 0.000 0.431 32 G N 3.373 112.164 108.800 -0.015 0.000 3.058 32 G HA2 0.273 4.227 3.960 -0.009 0.000 0.316 32 G HA3 0.273 4.227 3.960 -0.009 0.000 0.316 32 G C -0.408 174.488 174.900 -0.006 0.000 0.951 32 G CA -0.652 44.442 45.100 -0.010 0.000 1.535 32 G HN 0.442 8.723 8.290 -0.015 0.000 0.500 33 T N 2.558 117.110 114.554 -0.005 0.000 3.406 33 T HA -0.009 4.339 4.350 -0.003 0.000 0.244 33 T C 0.690 175.390 174.700 -0.001 0.000 0.949 33 T CA -2.044 60.054 62.100 -0.002 0.000 0.926 33 T CB -0.450 68.418 68.868 -0.001 0.000 1.089 33 T HN -0.579 7.943 8.240 -0.005 -0.284 0.604 34 G N 0.654 109.453 108.800 -0.001 0.000 2.716 34 G HA2 -0.092 3.869 3.960 0.001 0.000 0.251 34 G HA3 -0.092 4.026 3.960 -0.000 -0.158 0.251 34 G C 1.302 176.202 174.900 0.000 0.000 1.224 34 G CA -0.990 44.110 45.100 -0.000 0.000 0.891 34 G HN -0.517 7.650 8.290 -0.002 0.121 0.561 35 V N -0.442 119.473 119.914 0.001 0.000 3.026 35 V HA -0.212 3.908 4.120 0.001 0.000 0.265 35 V C 0.751 176.845 176.094 0.000 0.000 1.121 35 V CA 2.109 64.409 62.300 0.001 0.000 1.142 35 V CB -0.326 31.498 31.823 0.001 0.000 0.730 35 V HN 0.489 8.680 8.190 0.001 0.000 0.503 36 G N -3.272 105.528 108.800 0.000 0.000 5.252 36 G HA2 0.119 4.079 3.960 -0.000 0.000 0.214 36 G HA3 0.119 4.079 3.960 -0.000 0.000 0.214 36 G C -0.142 174.758 174.900 -0.001 0.000 0.817 36 G CA -0.429 44.671 45.100 -0.000 0.000 0.715 36 G HN -0.661 7.555 8.290 0.000 0.074 0.480 37 G N -0.662 108.137 108.800 -0.002 0.000 2.228 37 G HA2 -0.453 3.692 3.960 -0.003 0.000 0.270 37 G HA3 -0.453 3.505 3.960 -0.003 0.000 0.270 37 G C -0.257 174.641 174.900 -0.003 0.000 0.976 37 G CA 0.311 45.410 45.100 -0.003 0.000 0.636 37 G HN -0.533 7.757 8.290 -0.001 0.000 0.542 38 R N 1.112 121.611 120.500 -0.002 0.000 2.457 38 R HA -0.245 4.094 4.340 -0.002 0.000 0.335 38 R C -0.313 175.986 176.300 -0.002 0.000 1.003 38 R CA -0.261 55.839 56.100 -0.001 0.000 1.003 38 R CB -0.301 29.999 30.300 0.000 0.000 0.950 38 R HN -0.198 7.935 8.270 -0.001 0.136 0.428 39 L N 7.198 128.419 121.223 -0.003 0.000 2.700 39 L HA -0.123 4.214 4.340 -0.005 0.000 0.272 39 L C -0.831 176.039 176.870 0.000 0.000 1.176 39 L CA 0.664 55.502 54.840 -0.004 0.000 0.961 39 L CB 0.164 42.220 42.059 -0.005 0.000 1.249 39 L HN 0.186 8.414 8.230 -0.003 0.000 0.487 40 T N 3.764 118.318 114.554 0.001 0.000 2.852 40 T HA 0.142 4.495 4.350 0.005 0.000 0.281 40 T C 0.788 175.492 174.700 0.007 0.000 0.993 40 T CA -1.677 60.425 62.100 0.004 0.000 0.933 40 T CB 1.794 70.664 68.868 0.004 0.000 1.187 40 T HN -0.291 7.948 8.240 -0.001 0.000 0.559 41 R N 0.068 120.574 120.500 0.010 0.000 2.280 41 R HA -0.068 4.282 4.340 0.017 0.000 0.195 41 R C 1.117 177.425 176.300 0.013 0.000 0.935 41 R CA 1.839 57.947 56.100 0.014 0.000 1.033 41 R CB 0.277 30.587 30.300 0.016 0.000 0.964 41 R HN 0.341 8.616 8.270 0.009 0.000 0.489 42 E N -2.374 117.832 120.200 0.010 0.000 2.482 42 E HA -0.166 4.190 4.350 0.011 0.000 0.196 42 E C 0.073 176.679 176.600 0.010 0.000 1.047 42 E CA 2.346 58.751 56.400 0.010 0.000 0.869 42 E CB -0.760 28.944 29.700 0.007 0.000 0.836 42 E HN 0.142 8.463 8.360 0.008 0.044 0.520 43 D N -1.993 118.412 120.400 0.007 0.000 2.323 43 D HA 0.011 4.655 4.640 0.006 0.000 0.218 43 D C 0.798 177.100 176.300 0.004 0.000 0.973 43 D CA 2.434 56.436 54.000 0.003 0.000 0.890 43 D CB 1.060 41.856 40.800 -0.008 0.000 1.011 43 D HN -0.315 7.987 8.370 0.006 0.071 0.499 44 V N -3.073 116.845 119.914 0.008 0.000 3.406 44 V HA -0.075 4.043 4.120 -0.003 0.000 0.263 44 V C 0.828 176.952 176.094 0.049 0.000 1.172 44 V CA -0.263 62.048 62.300 0.019 0.000 1.140 44 V CB -0.051 31.784 31.823 0.021 0.000 0.784 44 V HN -0.420 7.776 8.190 0.009 0.000 0.467 45 E N 1.947 122.168 120.200 0.034 0.000 2.051 45 E HA -0.304 4.057 4.350 0.018 0.000 0.192 45 E C 1.691 178.314 176.600 0.038 0.000 0.991 45 E CA 3.261 59.678 56.400 0.027 0.000 0.799 45 E CB -0.175 29.535 29.700 0.016 0.000 0.748 45 E HN -0.575 7.752 8.360 0.025 0.048 0.449 46 K N -1.312 119.118 120.400 0.051 0.000 3.225 46 K HA -0.094 4.244 4.320 0.029 0.000 0.282 46 K C -0.527 176.143 176.600 0.116 0.000 1.060 46 K CA 0.827 57.148 56.287 0.056 0.000 1.186 46 K CB -1.365 31.163 32.500 0.048 0.000 1.214 46 K HN 0.102 8.379 8.250 0.045 0.000 0.428 47 H N -2.694 116.362 119.070 -0.023 0.000 2.612 47 H HA 0.008 4.552 4.556 -0.020 0.000 0.193 47 H C 0.090 175.393 175.328 -0.042 0.000 0.875 47 H CA 0.578 56.611 56.048 -0.025 0.000 0.923 47 H CB 2.154 31.905 29.762 -0.018 0.000 1.170 47 H HN 0.090 8.299 8.280 0.092 0.127 0.459 48 L N -0.006 121.234 121.223 0.028 0.000 2.448 48 L HA 0.016 4.308 4.340 -0.081 0.000 0.184 48 L C 0.418 177.241 176.870 -0.078 0.000 1.310 48 L CA 1.129 55.930 54.840 -0.066 0.000 2.940 48 L CB 0.546 42.537 42.059 -0.113 0.000 2.857 48 L HN -0.479 7.793 8.230 0.070 0.000 1.053 49 A N -2.603 120.174 122.820 -0.072 0.000 4.208 49 A HA 0.306 4.595 4.320 -0.052 0.000 0.243 49 A C -1.347 176.213 177.584 -0.040 0.000 0.946 49 A CA -0.299 51.705 52.037 -0.056 0.000 0.652 49 A CB 1.071 20.036 19.000 -0.057 0.000 1.617 49 A HN -0.322 7.779 8.150 -0.083 0.000 0.824 50 K N -1.035 119.346 120.400 -0.033 0.000 2.148 50 K HA 0.279 4.587 4.320 -0.020 0.000 0.239 50 K C -0.360 176.228 176.600 -0.020 0.000 1.018 50 K CA -0.524 55.750 56.287 -0.023 0.000 0.923 50 K CB 0.854 33.343 32.500 -0.018 0.000 1.117 50 K HN -0.027 8.203 8.250 -0.034 0.000 0.477 51 A N 0.000 122.812 122.820 -0.013 0.000 2.254 51 A HA 0.000 4.314 4.320 -0.009 0.000 0.244 51 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 51 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 51 A HN 0.000 8.143 8.150 -0.012 0.000 0.486