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 1ret_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRKRKIDRDA VLNMWQQGLG ASHISKTMNI ARSTVYKVIN ESN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 R N -0.642 119.860 120.500 0.004 0.000 2.024 2 R HA 0.098 4.440 4.340 0.004 0.000 0.216 2 R C -0.073 176.230 176.300 0.005 0.000 1.259 2 R CA 0.808 56.910 56.100 0.004 0.000 1.001 2 R CB 0.349 30.651 30.300 0.003 0.000 0.881 2 R HN 0.187 8.459 8.270 0.003 0.000 0.459 3 K N -0.801 119.602 120.400 0.005 0.000 2.981 3 K HA 0.114 4.438 4.320 0.007 0.000 0.213 3 K C -0.660 175.944 176.600 0.006 0.000 1.154 3 K CA -0.116 56.174 56.287 0.006 0.000 1.111 3 K CB 0.768 33.271 32.500 0.006 0.000 0.975 3 K HN -0.265 7.988 8.250 0.004 0.000 0.462 4 R N -0.129 120.374 120.500 0.005 0.000 2.005 4 R HA 0.024 4.367 4.340 0.004 0.000 0.213 4 R C 0.120 176.423 176.300 0.005 0.000 1.308 4 R CA 1.388 57.491 56.100 0.005 0.000 1.022 4 R CB 0.358 30.661 30.300 0.004 0.000 0.883 4 R HN -0.309 7.895 8.270 0.005 0.069 0.470 5 K N 1.633 122.036 120.400 0.005 0.000 2.459 5 K HA 0.159 4.483 4.320 0.005 0.000 0.218 5 K C -1.540 175.064 176.600 0.007 0.000 1.067 5 K CA -0.267 56.024 56.287 0.005 0.000 1.045 5 K CB -1.103 31.399 32.500 0.005 0.000 1.623 5 K HN -0.017 8.236 8.250 0.005 0.000 0.509 6 I N -1.068 119.507 120.570 0.008 0.000 2.841 6 I HA 0.234 4.410 4.170 0.010 0.000 0.298 6 I C -1.354 174.770 176.117 0.012 0.000 1.304 6 I CA -0.915 60.390 61.300 0.010 0.000 1.019 6 I CB 2.813 40.819 38.000 0.010 0.000 1.282 6 I HN -0.447 7.767 8.210 0.008 0.000 0.432 7 D N 3.806 124.215 120.400 0.014 0.000 2.423 7 D HA 0.404 5.054 4.640 0.015 0.000 0.255 7 D C -0.349 175.965 176.300 0.022 0.000 1.174 7 D CA -0.600 53.411 54.000 0.017 0.000 1.008 7 D CB 1.057 41.868 40.800 0.018 0.000 1.101 7 D HN 0.024 8.403 8.370 0.014 0.000 0.516 8 R N -1.340 119.176 120.500 0.027 0.000 1.775 8 R HA -0.045 4.318 4.340 0.038 0.000 0.034 8 R C 0.153 176.477 176.300 0.041 0.000 0.819 8 R CA 0.820 56.940 56.100 0.033 0.000 3.377 8 R CB 0.089 30.404 30.300 0.025 0.000 0.892 8 R HN 0.083 8.368 8.270 0.026 0.000 0.564 9 D N 0.845 121.265 120.400 0.033 0.000 2.269 9 D HA -0.136 4.528 4.640 0.040 0.000 0.208 9 D C 1.074 177.397 176.300 0.039 0.000 0.963 9 D CA 1.990 56.011 54.000 0.035 0.000 0.864 9 D CB -0.165 40.650 40.800 0.024 0.000 0.936 9 D HN -0.037 8.349 8.370 0.026 0.000 0.505 10 A N 0.189 123.031 122.820 0.036 0.000 1.828 10 A HA -0.335 3.995 4.320 0.017 0.000 0.215 10 A C 1.537 179.153 177.584 0.054 0.000 1.203 10 A CA 3.297 55.352 52.037 0.030 0.000 0.614 10 A CB -0.548 18.466 19.000 0.023 0.000 0.844 10 A HN -0.797 7.508 8.150 0.032 -0.135 0.445 11 V N -1.448 118.520 119.914 0.090 0.000 2.515 11 V HA -0.328 3.890 4.120 0.163 0.000 0.250 11 V C 2.053 178.294 176.094 0.245 0.000 1.058 11 V CA 3.254 65.665 62.300 0.186 0.000 1.064 11 V CB -0.509 31.442 31.823 0.213 0.000 0.675 11 V HN -0.051 8.186 8.190 0.077 0.000 0.461 12 L N -2.044 119.271 121.223 0.154 0.000 2.265 12 L HA -0.370 4.071 4.340 0.168 0.000 0.215 12 L C 1.335 178.285 176.870 0.133 0.000 1.117 12 L CA 2.946 57.870 54.840 0.141 0.000 0.782 12 L CB -0.377 41.731 42.059 0.082 0.000 0.914 12 L HN -0.347 7.931 8.230 0.111 0.019 0.441 13 N N -1.026 117.731 118.700 0.095 0.000 2.368 13 N HA -0.080 4.697 4.740 0.063 0.000 0.178 13 N C 1.601 177.131 175.510 0.032 0.000 1.021 13 N CA 2.130 55.214 53.050 0.057 0.000 0.875 13 N CB 0.065 38.567 38.487 0.025 0.000 1.020 13 N HN -0.525 7.749 8.380 0.085 0.157 0.433 14 M N -0.455 119.137 119.600 -0.014 0.000 2.539 14 M HA -0.207 4.181 4.480 -0.152 0.000 0.261 14 M C 0.533 176.655 176.300 -0.296 0.000 1.069 14 M CA 2.650 57.845 55.300 -0.175 0.000 1.081 14 M CB -0.374 32.073 32.600 -0.255 0.000 1.412 14 M HN -0.744 7.554 8.290 0.013 0.000 0.482 15 W N -4.837 116.472 121.300 0.014 0.000 2.952 15 W HA 0.083 4.760 4.660 0.029 0.000 0.251 15 W C 1.317 177.853 176.519 0.029 0.000 1.144 15 W CA 0.718 58.079 57.345 0.025 0.000 1.551 15 W CB 1.254 30.732 29.460 0.029 0.000 0.978 15 W HN -0.739 7.510 8.180 0.213 0.058 0.648 16 Q N -2.325 117.638 119.800 0.271 0.000 2.482 16 Q HA -0.145 4.297 4.340 0.170 0.000 0.209 16 Q C 1.324 177.387 176.000 0.104 0.000 0.961 16 Q CA 1.960 57.861 55.803 0.163 0.000 0.945 16 Q CB -0.561 28.251 28.738 0.124 0.000 1.012 16 Q HN -0.445 7.990 8.270 0.276 0.000 0.515 17 Q N -1.705 118.145 119.800 0.084 0.000 2.373 17 Q HA 0.048 4.415 4.340 0.045 0.000 0.210 17 Q C -0.115 175.910 176.000 0.042 0.000 0.913 17 Q CA 0.347 56.179 55.803 0.048 0.000 0.911 17 Q CB 1.319 30.074 28.738 0.029 0.000 1.040 17 Q HN -0.399 7.854 8.270 0.089 0.070 0.521 18 G N -1.223 107.606 108.800 0.048 0.000 2.459 18 G HA2 -0.216 3.781 3.960 0.063 0.000 0.273 18 G HA3 -0.216 3.753 3.960 0.015 0.000 0.273 18 G C -1.601 173.293 174.900 -0.011 0.000 1.070 18 G CA -0.323 44.796 45.100 0.031 0.000 1.287 18 G HN -0.451 7.875 8.290 0.061 0.000 0.642 19 L N 0.065 121.268 121.223 -0.034 0.000 2.170 19 L HA 0.382 4.702 4.340 -0.032 0.000 0.247 19 L C -1.117 175.671 176.870 -0.136 0.000 1.078 19 L CA -1.344 53.447 54.840 -0.080 0.000 0.936 19 L CB 3.182 45.142 42.059 -0.166 0.000 1.528 19 L HN -0.506 7.722 8.230 -0.002 0.000 0.455 20 G N -2.606 106.101 108.800 -0.155 0.000 2.552 20 G HA2 0.151 4.070 3.960 -0.067 0.000 0.288 20 G HA3 0.151 4.111 3.960 0.002 0.000 0.288 20 G C -1.045 173.788 174.900 -0.111 0.000 1.358 20 G CA -0.077 44.969 45.100 -0.090 0.000 1.305 20 G HN -0.127 8.109 8.290 -0.089 0.000 0.602 21 A N 5.715 128.438 122.820 -0.161 0.000 2.640 21 A HA -0.559 3.586 4.320 -0.292 0.000 0.338 21 A C 0.956 178.454 177.584 -0.143 0.000 4.514 21 A CA 3.148 55.095 52.037 -0.150 0.000 0.984 21 A CB -1.366 17.660 19.000 0.044 0.000 0.893 21 A HN 0.666 8.725 8.150 -0.152 0.000 0.482 22 S N 0.046 115.714 115.700 -0.055 0.000 2.343 22 S HA -0.328 4.104 4.470 -0.062 0.000 0.219 22 S C 2.138 176.697 174.600 -0.069 0.000 1.033 22 S CA 3.273 61.444 58.200 -0.047 0.000 1.014 22 S CB -0.177 63.022 63.200 -0.003 0.000 0.915 22 S HN -0.001 8.302 8.310 -0.011 0.000 0.435 23 H N 1.654 120.649 119.070 -0.125 0.000 2.457 23 H HA -0.247 4.246 4.556 -0.104 0.000 0.297 23 H C 2.279 177.490 175.328 -0.196 0.000 1.092 23 H CA 3.416 59.384 56.048 -0.134 0.000 1.309 23 H CB -0.040 29.651 29.762 -0.118 0.000 1.382 23 H HN -0.394 7.932 8.280 0.076 0.000 0.535 24 I N -2.990 117.438 120.570 -0.237 0.000 2.353 24 I HA -0.391 3.558 4.170 -0.368 0.000 0.248 24 I C 1.570 177.496 176.117 -0.319 0.000 1.119 24 I CA 2.925 63.988 61.300 -0.394 0.000 1.417 24 I CB -0.229 37.345 38.000 -0.710 0.000 1.078 24 I HN -0.878 7.086 8.210 -0.196 0.128 0.421 25 S N 2.068 117.617 115.700 -0.251 0.000 2.355 25 S HA -0.223 4.255 4.470 -0.168 -0.109 0.222 25 S C 2.277 176.770 174.600 -0.179 0.000 1.031 25 S CA 3.121 61.213 58.200 -0.181 0.000 0.993 25 S CB 0.161 63.282 63.200 -0.132 0.000 0.859 25 S HN -0.240 7.843 8.310 -0.236 0.086 0.453 26 K N 0.392 120.665 120.400 -0.211 0.000 2.211 26 K HA -0.167 4.063 4.320 -0.150 0.000 0.204 26 K C 1.905 178.366 176.600 -0.231 0.000 1.047 26 K CA 2.309 58.469 56.287 -0.210 0.000 0.935 26 K CB -0.283 32.068 32.500 -0.249 0.000 0.728 26 K HN -0.543 7.574 8.250 -0.222 0.000 0.452 27 T N -1.188 113.192 114.554 -0.289 0.000 2.896 27 T HA -0.162 4.060 4.350 -0.213 0.000 0.263 27 T C 0.531 175.139 174.700 -0.153 0.000 1.050 27 T CA 2.427 64.388 62.100 -0.232 0.000 1.140 27 T CB 0.537 69.251 68.868 -0.257 0.000 0.877 27 T HN -0.559 7.347 8.240 -0.337 0.132 0.457 28 M N -1.072 118.438 119.600 -0.150 0.000 2.407 28 M HA 0.324 4.754 4.480 -0.083 0.000 0.235 28 M C -2.069 174.180 176.300 -0.085 0.000 0.846 28 M CA -0.466 54.773 55.300 -0.101 0.000 1.540 28 M CB 1.782 34.325 32.600 -0.095 0.000 1.274 28 M HN -0.449 7.651 8.290 -0.182 0.081 0.802 29 N N 0.222 118.884 118.700 -0.062 0.000 2.598 29 N HA 0.143 4.850 4.740 -0.055 0.000 0.309 29 N C -1.897 173.588 175.510 -0.042 0.000 1.645 29 N CA -0.382 52.639 53.050 -0.049 0.000 0.936 29 N CB -0.635 37.832 38.487 -0.034 0.000 1.323 29 N HN 0.036 8.384 8.380 -0.053 0.000 0.497 30 I N -8.322 112.216 120.570 -0.054 0.000 2.841 30 I HA 0.322 4.474 4.170 -0.030 0.000 0.298 30 I C -1.991 174.092 176.117 -0.057 0.000 1.304 30 I CA -1.550 59.726 61.300 -0.041 0.000 1.019 30 I CB 3.939 41.926 38.000 -0.023 0.000 1.282 30 I HN -0.831 7.334 8.210 -0.074 0.000 0.432 31 A N 2.054 124.850 122.820 -0.040 0.000 2.387 31 A HA -0.035 4.253 4.320 -0.053 0.000 0.251 31 A C 0.818 178.362 177.584 -0.066 0.000 1.113 31 A CA 0.748 52.759 52.037 -0.044 0.000 0.794 31 A CB 0.774 19.764 19.000 -0.017 0.000 1.069 31 A HN 0.310 8.445 8.150 -0.025 0.000 0.506 32 R N -1.475 118.983 120.500 -0.070 0.000 2.075 32 R HA -0.236 3.980 4.340 -0.208 0.000 0.226 32 R C 2.239 178.481 176.300 -0.096 0.000 1.114 32 R CA 2.757 58.779 56.100 -0.129 0.000 0.972 32 R CB -0.404 29.846 30.300 -0.083 0.000 0.869 32 R HN 0.459 8.701 8.270 -0.047 0.000 0.437 33 S N -2.145 113.574 115.700 0.032 0.000 2.383 33 S HA -0.093 4.543 4.470 0.277 0.000 0.227 33 S C 1.703 176.367 174.600 0.108 0.000 1.026 33 S CA 2.745 61.026 58.200 0.135 0.000 0.981 33 S CB -0.675 62.593 63.200 0.114 0.000 0.818 33 S HN 0.186 8.513 8.310 0.028 0.000 0.472 34 T N 3.086 117.670 114.554 0.049 0.000 2.788 34 T HA -0.256 4.131 4.350 0.061 0.000 0.268 34 T C 1.817 176.550 174.700 0.055 0.000 1.044 34 T CA 3.812 65.940 62.100 0.047 0.000 1.139 34 T CB -0.437 68.444 68.868 0.021 0.000 0.867 34 T HN -0.191 8.055 8.240 0.026 0.010 0.454 35 V N 1.368 121.290 119.914 0.014 0.000 2.343 35 V HA -0.409 3.763 4.120 0.086 0.000 0.247 35 V C 1.752 177.917 176.094 0.117 0.000 1.051 35 V CA 3.501 65.828 62.300 0.046 0.000 1.036 35 V CB -0.796 30.998 31.823 -0.048 0.000 0.654 35 V HN -0.372 7.698 8.190 -0.028 0.104 0.451 36 Y N -2.716 117.691 120.300 0.177 0.000 2.509 36 Y HA -0.316 4.278 4.550 0.074 0.000 0.293 36 Y C 1.837 177.761 175.900 0.041 0.000 1.133 36 Y CA 1.658 59.816 58.100 0.098 0.000 1.283 36 Y CB -1.514 36.996 38.460 0.085 0.000 1.001 36 Y HN -0.366 7.829 8.280 0.023 0.099 0.555 37 K N -1.292 119.222 120.400 0.190 0.000 2.103 37 K HA -0.408 3.971 4.320 0.098 0.000 0.207 37 K C 1.572 178.224 176.600 0.086 0.000 1.048 37 K CA 3.469 59.822 56.287 0.109 0.000 0.930 37 K CB -0.377 32.171 32.500 0.079 0.000 0.716 37 K HN -0.512 7.670 8.250 0.171 0.171 0.444 38 V N 0.532 120.504 119.914 0.098 0.000 2.255 38 V HA -0.242 4.175 4.120 0.051 -0.267 0.243 38 V C 2.355 178.471 176.094 0.037 0.000 1.038 38 V CA 2.141 64.483 62.300 0.070 0.000 1.008 38 V CB -0.280 31.601 31.823 0.097 0.000 0.645 38 V HN -0.521 7.627 8.190 0.120 0.114 0.449 39 I N -1.348 119.245 120.570 0.039 0.000 2.315 39 I HA -0.557 3.508 4.170 -0.175 0.000 0.251 39 I C 1.405 177.485 176.117 -0.062 0.000 1.125 39 I CA 2.066 63.314 61.300 -0.088 0.000 1.392 39 I CB -1.617 36.307 38.000 -0.127 0.000 1.065 39 I HN -0.317 7.960 8.210 0.112 0.000 0.424 40 N N -1.755 116.943 118.700 -0.002 0.000 2.171 40 N HA -0.238 4.467 4.740 -0.057 0.000 0.184 40 N C 1.950 177.446 175.510 -0.022 0.000 1.021 40 N CA 2.139 55.175 53.050 -0.025 0.000 0.854 40 N CB 0.541 39.028 38.487 -0.000 0.000 0.994 40 N HN -0.373 8.007 8.380 0.056 0.033 0.426 41 E N -2.116 118.081 120.200 -0.005 0.000 2.153 41 E HA -0.211 4.136 4.350 -0.005 0.000 0.194 41 E C -0.064 176.526 176.600 -0.017 0.000 0.988 41 E CA 1.735 58.131 56.400 -0.005 0.000 0.811 41 E CB 0.272 29.976 29.700 0.007 0.000 0.746 41 E HN -0.602 7.671 8.360 0.011 0.093 0.466 42 S N -4.608 111.074 115.700 -0.029 0.000 3.521 42 S HA -0.340 4.098 4.470 -0.053 0.000 0.328 42 S C -0.887 173.700 174.600 -0.021 0.000 1.165 42 S CA 1.066 59.244 58.200 -0.037 0.000 0.941 42 S CB -1.602 61.574 63.200 -0.040 0.000 0.951 42 S HN -0.315 7.958 8.310 -0.032 0.018 0.539 43 N N 0.000 118.694 118.700 -0.010 0.000 1.763 43 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 43 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 43 N CB 0.000 38.490 38.487 0.005 0.000 1.341 43 N HN 0.000 8.349 8.380 -0.008 0.026 0.667