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 3mon_1_G DATA FIRST_RESID 2 DATA SEQUENCE REIKGYEYQL YVYASDKLFR ADISEDYKTR GRKLLRFNGP VPPP 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.274 176.300 -0.043 0.000 0.893 2 R CA 0.000 56.114 56.100 0.023 0.000 0.921 2 R CB 0.000 30.336 30.300 0.060 0.000 0.687 3 E N 0.309 120.443 120.200 -0.110 0.000 2.399 3 E HA 0.179 4.529 4.350 0.000 0.000 0.206 3 E C 0.631 177.100 176.600 -0.219 0.000 0.812 3 E CA 0.289 56.611 56.400 -0.129 0.000 1.138 3 E CB 0.596 30.240 29.700 -0.093 0.000 1.140 3 E HN 0.061 nan 8.360 nan 0.000 0.536 4 I N 1.879 122.206 120.570 -0.405 0.000 2.499 4 I HA 0.283 4.453 4.170 0.000 0.000 0.296 4 I C 1.235 177.110 176.117 -0.404 0.000 0.992 4 I CA -0.196 60.799 61.300 -0.508 0.000 1.297 4 I CB 1.678 39.145 38.000 -0.888 0.000 1.410 4 I HN 0.049 nan 8.210 nan 0.000 0.507 5 K N 2.004 122.229 120.400 -0.292 0.000 2.387 5 K HA 0.326 4.646 4.320 0.000 0.000 0.197 5 K C 0.598 177.108 176.600 -0.150 0.000 1.127 5 K CA 0.146 56.342 56.287 -0.153 0.000 0.950 5 K CB 1.281 33.719 32.500 -0.103 0.000 1.017 5 K HN 0.891 nan 8.250 nan 0.000 0.519 6 G N -0.702 107.901 108.800 -0.329 0.000 2.488 6 G HA2 0.421 4.382 3.960 0.000 0.000 0.301 6 G HA3 0.421 4.382 3.960 0.000 0.000 0.301 6 G C -1.994 172.486 174.900 -0.700 0.000 1.339 6 G CA -0.745 44.132 45.100 -0.372 0.000 0.803 6 G HN -0.005 nan 8.290 nan 0.000 0.482 7 Y N -0.788 119.477 120.300 -0.059 0.000 2.609 7 Y HA 0.797 5.348 4.550 0.000 0.000 0.342 7 Y C -0.009 175.694 175.900 -0.328 0.000 1.058 7 Y CA -0.920 57.053 58.100 -0.211 0.000 1.055 7 Y CB 2.556 40.818 38.460 -0.330 0.000 1.292 7 Y HN 0.584 nan 8.280 nan 0.000 0.476 8 E N 0.236 120.249 120.200 -0.311 0.000 2.356 8 E HA 0.480 4.830 4.350 0.000 0.000 0.275 8 E C -2.124 174.221 176.600 -0.424 0.000 0.904 8 E CA -0.933 55.288 56.400 -0.299 0.000 0.757 8 E CB 2.107 31.745 29.700 -0.103 0.000 1.232 8 E HN 0.545 nan 8.360 nan 0.000 0.442 9 Y N 1.120 121.463 120.300 0.071 0.000 2.331 9 Y HA 0.292 4.842 4.550 0.000 0.000 0.334 9 Y C -0.206 175.713 175.900 0.032 0.000 0.960 9 Y CA -0.801 57.332 58.100 0.054 0.000 1.130 9 Y CB 1.702 40.192 38.460 0.051 0.000 1.164 9 Y HN 0.278 nan 8.280 nan 0.000 0.458 10 Q N 3.650 123.534 119.800 0.141 0.000 2.360 10 Q HA 0.478 4.818 4.340 0.000 0.000 0.254 10 Q C -1.366 174.694 176.000 0.101 0.000 0.975 10 Q CA -0.580 55.267 55.803 0.075 0.000 0.912 10 Q CB 0.862 29.624 28.738 0.040 0.000 1.212 10 Q HN 0.532 nan 8.270 nan 0.000 0.452 11 L N 2.472 123.730 121.223 0.058 0.000 2.334 11 L HA 0.410 4.750 4.340 0.000 0.000 0.273 11 L C -1.046 175.846 176.870 0.036 0.000 1.013 11 L CA -0.573 54.321 54.840 0.090 0.000 0.816 11 L CB 0.811 42.907 42.059 0.062 0.000 1.278 11 L HN 0.460 nan 8.230 nan 0.000 0.431 12 Y N 1.644 121.919 120.300 -0.041 0.000 2.417 12 Y HA 0.471 5.021 4.550 0.000 0.000 0.336 12 Y C -0.170 175.683 175.900 -0.077 0.000 0.961 12 Y CA -0.881 57.165 58.100 -0.089 0.000 1.215 12 Y CB 1.166 39.557 38.460 -0.115 0.000 1.120 12 Y HN 0.153 nan 8.280 nan 0.000 0.499 13 V N 4.757 124.693 119.914 0.036 0.000 2.383 13 V HA 0.154 4.274 4.120 0.000 0.000 0.275 13 V C -0.435 175.745 176.094 0.143 0.000 1.036 13 V CA -1.120 61.232 62.300 0.087 0.000 0.889 13 V CB 0.106 31.960 31.823 0.052 0.000 0.985 13 V HN 0.483 nan 8.190 nan 0.000 0.459 14 Y N 3.253 123.661 120.300 0.180 0.000 2.359 14 Y HA 0.554 5.104 4.550 0.000 0.000 0.334 14 Y C 0.564 176.590 175.900 0.210 0.000 1.058 14 Y CA 0.250 58.470 58.100 0.201 0.000 1.244 14 Y CB 1.164 39.699 38.460 0.124 0.000 1.187 14 Y HN 0.773 nan 8.280 nan 0.000 0.510 15 A N 1.752 124.851 122.820 0.465 0.000 2.488 15 A HA 0.558 4.878 4.320 0.000 0.000 0.298 15 A C 0.157 177.954 177.584 0.354 0.000 1.044 15 A CA -0.649 51.573 52.037 0.308 0.000 0.693 15 A CB 0.871 19.967 19.000 0.160 0.000 1.272 15 A HN 0.715 nan 8.150 nan 0.000 0.402 16 S N 1.295 117.130 115.700 0.225 0.000 3.491 16 S HA -0.195 4.275 4.470 0.000 0.000 0.371 16 S C 0.065 174.797 174.600 0.221 0.000 0.980 16 S CA 1.692 60.008 58.200 0.193 0.000 1.204 16 S CB -1.653 61.657 63.200 0.183 0.000 0.915 16 S HN 1.317 nan 8.310 nan 0.000 0.482 17 D N -0.870 119.667 120.400 0.228 0.000 2.751 17 D HA -0.181 4.459 4.640 0.000 0.000 0.233 17 D C -0.109 176.349 176.300 0.262 0.000 1.149 17 D CA 1.647 55.778 54.000 0.219 0.000 0.682 17 D CB -0.616 40.252 40.800 0.114 0.000 1.068 17 D HN 0.664 nan 8.370 nan 0.000 0.429 18 K N -0.275 120.323 120.400 0.329 0.000 2.498 18 K HA 0.509 4.829 4.320 0.000 0.000 0.254 18 K C -1.181 175.387 176.600 -0.053 0.000 0.933 18 K CA -1.166 55.177 56.287 0.094 0.000 0.806 18 K CB 2.024 34.480 32.500 -0.075 0.000 1.301 18 K HN -0.127 nan 8.250 nan 0.000 0.432 19 L N 3.743 124.787 121.223 -0.298 0.000 2.315 19 L HA 0.397 4.737 4.340 0.000 0.000 0.283 19 L C -1.039 175.557 176.870 -0.457 0.000 1.089 19 L CA 0.163 54.745 54.840 -0.430 0.000 0.833 19 L CB -0.507 41.316 42.059 -0.393 0.000 1.170 19 L HN 0.515 nan 8.230 nan 0.000 0.442 20 F N 4.312 124.118 119.950 -0.239 0.000 2.544 20 F HA 0.662 5.189 4.527 0.000 0.000 0.378 20 F C 0.560 176.094 175.800 -0.443 0.000 1.112 20 F CA -0.802 56.993 58.000 -0.341 0.000 1.115 20 F CB 0.797 39.471 39.000 -0.543 0.000 1.436 20 F HN 0.172 nan 8.300 nan 0.000 0.496 21 R N 0.691 120.995 120.500 -0.326 0.000 2.515 21 R HA 0.698 5.039 4.340 0.000 0.000 0.291 21 R C -1.561 174.501 176.300 -0.397 0.000 1.046 21 R CA -0.759 55.082 56.100 -0.432 0.000 0.914 21 R CB 1.682 31.727 30.300 -0.425 0.000 1.191 21 R HN 0.705 nan 8.270 nan 0.000 0.435 22 A N 2.412 125.044 122.820 -0.314 0.000 2.365 22 A HA 0.657 4.977 4.320 0.000 0.000 0.318 22 A C -1.182 176.368 177.584 -0.058 0.000 1.091 22 A CA -0.715 51.204 52.037 -0.196 0.000 0.763 22 A CB 1.385 20.306 19.000 -0.131 0.000 1.248 22 A HN 0.520 nan 8.150 nan 0.000 0.442 23 D N 1.154 121.560 120.400 0.009 0.000 2.492 23 D HA 0.588 5.228 4.640 0.000 0.000 0.248 23 D C -0.810 175.553 176.300 0.106 0.000 1.101 23 D CA 0.269 54.300 54.000 0.051 0.000 0.840 23 D CB 1.408 42.221 40.800 0.022 0.000 1.209 23 D HN 0.419 nan 8.370 nan 0.000 0.524 24 I N 1.408 122.088 120.570 0.183 0.000 2.493 24 I HA 0.360 4.530 4.170 0.000 0.000 0.298 24 I C 0.298 176.566 176.117 0.251 0.000 0.998 24 I CA -0.568 60.867 61.300 0.225 0.000 1.137 24 I CB 1.652 39.802 38.000 0.250 0.000 1.310 24 I HN 0.325 nan 8.210 nan 0.000 0.445 25 S N 3.947 119.759 115.700 0.186 0.000 2.722 25 S HA 0.671 5.141 4.470 0.000 0.000 0.292 25 S C -0.671 174.060 174.600 0.218 0.000 1.135 25 S CA -0.687 57.603 58.200 0.149 0.000 1.003 25 S CB 2.094 65.344 63.200 0.084 0.000 1.067 25 S HN 0.690 nan 8.310 nan 0.000 0.546 26 E N 0.414 120.737 120.200 0.205 0.000 2.428 26 E HA 0.092 4.442 4.350 0.000 0.000 0.307 26 E C -2.040 174.689 176.600 0.215 0.000 0.902 26 E CA -0.379 56.179 56.400 0.264 0.000 0.799 26 E CB 1.256 31.237 29.700 0.468 0.000 1.351 26 E HN 0.704 nan 8.360 nan 0.000 0.392 27 D N 3.005 123.493 120.400 0.147 0.000 2.382 27 D HA -0.028 4.612 4.640 0.000 0.000 0.245 27 D C 0.471 176.874 176.300 0.171 0.000 1.120 27 D CA 0.156 54.224 54.000 0.113 0.000 0.890 27 D CB 0.756 41.601 40.800 0.076 0.000 1.201 27 D HN 0.561 nan 8.370 nan 0.000 0.433 28 Y N 4.834 125.148 120.300 0.023 0.000 2.220 28 Y HA -0.106 4.445 4.550 0.000 0.000 0.291 28 Y C 2.020 177.961 175.900 0.069 0.000 1.129 28 Y CA 1.460 59.603 58.100 0.072 0.000 1.161 28 Y CB 0.248 38.679 38.460 -0.047 0.000 0.997 28 Y HN 0.340 nan 8.280 nan 0.000 0.522 29 K N -0.591 119.825 120.400 0.027 0.000 1.967 29 K HA -0.113 4.207 4.320 0.000 0.000 0.212 29 K C 1.936 178.493 176.600 -0.071 0.000 1.044 29 K CA 2.264 58.515 56.287 -0.060 0.000 0.942 29 K CB -0.715 31.800 32.500 0.026 0.000 0.726 29 K HN 0.391 nan 8.250 nan 0.000 0.440 30 T N -0.699 113.849 114.554 -0.009 0.000 2.985 30 T HA 0.054 4.405 4.350 0.000 0.000 0.266 30 T C 0.630 175.330 174.700 0.001 0.000 1.076 30 T CA 0.260 62.358 62.100 -0.003 0.000 1.135 30 T CB -0.012 68.864 68.868 0.014 0.000 0.890 30 T HN 0.279 nan 8.240 nan 0.000 0.480 31 R N 0.325 120.837 120.500 0.021 0.000 3.862 31 R HA -0.093 4.247 4.340 0.000 0.000 0.398 31 R C 0.629 176.965 176.300 0.059 0.000 1.110 31 R CA 0.245 56.372 56.100 0.045 0.000 1.010 31 R CB -2.302 28.008 30.300 0.017 0.000 1.613 31 R HN 0.581 nan 8.270 nan 0.000 0.530 32 G N 1.173 110.007 108.800 0.056 0.000 2.406 32 G HA2 0.375 4.335 3.960 0.000 0.000 0.251 32 G HA3 0.375 4.335 3.960 0.000 0.000 0.251 32 G C -0.033 174.914 174.900 0.078 0.000 1.271 32 G CA -0.361 44.771 45.100 0.053 0.000 0.859 32 G HN 0.113 nan 8.290 nan 0.000 0.540 33 R N 1.320 121.863 120.500 0.071 0.000 2.670 33 R HA 0.560 4.900 4.340 0.000 0.000 0.289 33 R C -0.488 175.855 176.300 0.071 0.000 0.965 33 R CA -0.893 55.262 56.100 0.093 0.000 0.899 33 R CB 2.542 32.892 30.300 0.084 0.000 1.173 33 R HN 0.482 nan 8.270 nan 0.000 0.456 34 K N 3.128 123.576 120.400 0.081 0.000 2.507 34 K HA 0.203 4.523 4.320 0.000 0.000 0.251 34 K C -1.296 175.347 176.600 0.072 0.000 0.943 34 K CA -0.913 55.411 56.287 0.061 0.000 0.794 34 K CB 1.732 34.264 32.500 0.052 0.000 1.188 34 K HN 0.373 nan 8.250 nan 0.000 0.428 35 L N 6.388 127.649 121.223 0.063 0.000 2.456 35 L HA 0.121 4.461 4.340 0.000 0.000 0.277 35 L C 0.441 177.357 176.870 0.077 0.000 1.124 35 L CA 0.479 55.368 54.840 0.082 0.000 0.880 35 L CB 0.206 42.313 42.059 0.080 0.000 1.192 35 L HN 0.828 nan 8.230 nan 0.000 0.463 36 L N 4.343 125.616 121.223 0.082 0.000 2.202 36 L HA 0.201 4.542 4.340 0.000 0.000 0.205 36 L C 0.531 177.442 176.870 0.068 0.000 1.083 36 L CA 0.391 55.269 54.840 0.064 0.000 0.790 36 L CB -0.111 41.979 42.059 0.052 0.000 0.942 36 L HN 0.610 nan 8.230 nan 0.000 0.452 37 R N -1.132 119.419 120.500 0.086 0.000 2.561 37 R HA 0.352 4.692 4.340 0.000 0.000 0.266 37 R C -1.768 174.616 176.300 0.139 0.000 1.091 37 R CA -0.385 55.769 56.100 0.090 0.000 0.927 37 R CB 1.949 32.273 30.300 0.039 0.000 1.240 37 R HN -0.204 nan 8.270 nan 0.000 0.449 38 F N 2.606 122.566 119.950 0.016 0.000 2.771 38 F HA 0.488 5.015 4.527 0.000 0.000 0.365 38 F C -0.988 174.868 175.800 0.094 0.000 1.169 38 F CA -0.331 57.687 58.000 0.029 0.000 1.093 38 F CB 1.007 39.990 39.000 -0.027 0.000 1.363 38 F HN 0.526 nan 8.300 nan 0.000 0.496 39 N N 2.163 120.914 118.700 0.086 0.000 2.619 39 N HA 0.936 5.676 4.740 0.000 0.000 0.294 39 N C -0.256 175.335 175.510 0.134 0.000 1.279 39 N CA -0.487 52.646 53.050 0.139 0.000 0.867 39 N CB 2.007 40.511 38.487 0.029 0.000 1.329 39 N HN 0.772 nan 8.380 nan 0.000 0.557 40 G N -0.201 108.622 108.800 0.039 0.000 2.298 40 G HA2 -0.030 3.930 3.960 0.000 0.000 0.309 40 G HA3 -0.030 3.930 3.960 0.000 0.000 0.309 40 G C -2.870 171.898 174.900 -0.221 0.000 1.279 40 G CA -1.043 43.946 45.100 -0.185 0.000 1.042 40 G HN 0.494 nan 8.290 nan 0.000 0.480 41 P HA 0.477 nan 4.420 nan 0.000 0.269 41 P C 0.117 177.238 177.300 -0.299 0.000 1.209 41 P CA 0.253 63.017 63.100 -0.560 0.000 0.776 41 P CB 1.188 32.624 31.700 -0.439 0.000 0.876 42 V N -0.946 118.803 119.914 -0.275 0.000 2.960 42 V HA 0.653 4.773 4.120 0.000 0.000 0.315 42 V C -2.523 173.514 176.094 -0.094 0.000 1.087 42 V CA -2.683 59.525 62.300 -0.153 0.000 0.982 42 V CB 1.274 33.008 31.823 -0.149 0.000 1.039 42 V HN 0.435 nan 8.190 nan 0.000 0.437 43 P HA 0.340 nan 4.420 nan 0.000 0.275 43 P C -2.594 174.715 177.300 0.015 0.000 1.227 43 P CA -0.975 62.115 63.100 -0.017 0.000 0.781 43 P CB 0.061 31.755 31.700 -0.010 0.000 0.906 44 P HA 0.199 nan 4.420 nan 0.000 0.269 44 P C -2.323 174.959 177.300 -0.031 0.000 1.215 44 P CA -0.952 62.135 63.100 -0.022 0.000 0.780 44 P CB -0.519 31.178 31.700 -0.006 0.000 0.898 45 P HA 0.000 nan 4.420 nan 0.000 0.000 45 P CA 0.000 63.035 63.100 -0.109 0.000 0.000 45 P CB 0.000 31.543 31.700 -0.262 0.000 0.000