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 2em4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGQ RPYECIECGK AFKTKSSLIC HRRSHTGEKP SGPSSG 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 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.900 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 2 S N 0.178 115.878 115.700 -0.001 0.000 2.704 2 S HA 0.282 4.752 4.470 -0.001 0.000 0.296 2 S C -0.290 174.309 174.600 -0.001 0.000 1.138 2 S CA -0.602 57.597 58.200 -0.001 0.000 0.875 2 S CB 2.246 65.445 63.200 -0.001 0.000 1.151 2 S HN -0.125 8.185 8.310 -0.001 0.000 0.500 3 S N 0.482 116.181 115.700 -0.001 0.000 2.558 3 S HA -0.045 4.425 4.470 -0.001 0.000 0.291 3 S C 0.413 175.012 174.600 -0.001 0.000 1.306 3 S CA 0.184 58.383 58.200 -0.001 0.000 1.056 3 S CB 0.680 63.879 63.200 -0.001 0.000 0.836 3 S HN -0.029 8.281 8.310 -0.001 0.000 0.504 4 G N 4.420 113.219 108.800 -0.001 0.000 2.115 4 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.244 4 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.244 4 G C -1.618 173.281 174.900 -0.001 0.000 1.105 4 G CA 0.318 45.418 45.100 -0.001 0.000 0.893 4 G HN 0.370 8.659 8.290 -0.001 0.000 0.443 5 S N 2.350 118.049 115.700 -0.002 0.000 2.740 5 S HA 0.328 4.797 4.470 -0.002 0.000 0.300 5 S C -0.568 174.031 174.600 -0.002 0.000 1.147 5 S CA -0.359 57.840 58.200 -0.002 0.000 0.871 5 S CB 1.795 64.994 63.200 -0.001 0.000 1.173 5 S HN 0.017 8.326 8.310 -0.002 0.000 0.510 6 S N -0.254 115.445 115.700 -0.002 0.000 2.704 6 S HA 0.248 4.716 4.470 -0.003 0.000 0.296 6 S C -1.240 173.358 174.600 -0.003 0.000 1.138 6 S CA -0.276 57.923 58.200 -0.003 0.000 0.875 6 S CB 1.308 64.506 63.200 -0.003 0.000 1.151 6 S HN 0.141 8.450 8.310 -0.002 0.000 0.500 7 G N 2.158 110.956 108.800 -0.004 0.000 3.418 7 G HA2 0.234 4.192 3.960 -0.003 0.000 0.325 7 G HA3 0.234 4.191 3.960 -0.004 0.000 0.325 7 G C -0.352 174.545 174.900 -0.005 0.000 1.556 7 G CA -0.025 45.073 45.100 -0.004 0.000 1.047 7 G HN 0.113 8.401 8.290 -0.004 0.000 0.500 8 T N 0.077 114.628 114.554 -0.004 0.000 2.791 8 T HA -0.110 4.236 4.350 -0.006 0.000 0.323 8 T C 0.473 175.170 174.700 -0.006 0.000 1.082 8 T CA -0.424 61.673 62.100 -0.005 0.000 1.084 8 T CB 0.708 69.574 68.868 -0.004 0.000 0.992 8 T HN -0.223 8.015 8.240 -0.003 0.000 0.547 9 G N 1.697 110.492 108.800 -0.009 0.000 2.040 9 G HA2 -0.075 4.098 3.960 -0.009 0.000 0.195 9 G HA3 -0.075 3.877 3.960 -0.014 0.000 0.195 9 G C -1.844 173.048 174.900 -0.014 0.000 2.245 9 G CA -0.119 44.974 45.100 -0.012 0.000 0.911 9 G HN 0.008 8.292 8.290 -0.009 0.000 0.566 10 Q N 3.421 123.213 119.800 -0.013 0.000 2.548 10 Q HA 0.137 4.469 4.340 -0.014 0.000 0.230 10 Q C 0.214 176.207 176.000 -0.012 0.000 0.899 10 Q CA 0.594 56.389 55.803 -0.013 0.000 0.936 10 Q CB 1.957 30.687 28.738 -0.014 0.000 1.114 10 Q HN 0.419 9.010 8.270 -0.011 -0.328 0.606 11 R N -0.225 120.272 120.500 -0.006 0.000 2.668 11 R HA 0.374 4.716 4.340 0.003 0.000 0.279 11 R C -1.484 174.792 176.300 -0.040 0.000 0.976 11 R CA -2.852 53.252 56.100 0.006 0.000 0.978 11 R CB 0.353 30.687 30.300 0.057 0.000 1.133 11 R HN -0.651 7.791 8.270 -0.003 -0.173 0.484 12 P HA -0.076 4.186 4.420 -0.263 0.000 0.230 12 P C -0.906 176.064 177.300 -0.549 0.000 1.158 12 P CA 1.081 63.956 63.100 -0.375 0.000 0.769 12 P CB 0.470 31.841 31.700 -0.547 0.000 0.807 13 Y N -1.437 118.907 120.300 0.074 0.000 2.426 13 Y HA 0.184 4.788 4.550 0.090 0.000 0.325 13 Y C -2.291 173.697 175.900 0.146 0.000 0.989 13 Y CA -1.451 56.716 58.100 0.111 0.000 1.284 13 Y CB 0.885 39.428 38.460 0.138 0.000 1.104 13 Y HN -0.617 7.645 8.280 0.073 0.063 0.481 14 E N 3.847 124.182 120.200 0.224 0.000 2.220 14 E HA 0.472 5.093 4.350 0.183 -0.161 0.256 14 E C -1.212 175.506 176.600 0.197 0.000 0.881 14 E CA -1.509 54.995 56.400 0.174 0.000 0.766 14 E CB 2.000 31.749 29.700 0.082 0.000 1.187 14 E HN 0.111 8.577 8.360 0.176 0.000 0.419 15 C N 6.640 126.097 119.300 0.262 0.000 2.653 15 C HA 0.049 4.673 4.460 0.272 0.000 0.421 15 C C 0.725 175.824 174.990 0.182 0.000 1.334 15 C CA 0.596 59.786 59.018 0.288 0.000 1.885 15 C CB 0.407 28.436 27.740 0.482 0.000 2.645 15 C HN 0.786 9.188 8.230 0.288 0.000 0.601 16 I N 5.677 126.328 120.570 0.136 0.000 3.941 16 I HA 0.106 4.314 4.170 0.064 0.000 0.321 16 I C 0.140 176.269 176.117 0.020 0.000 1.284 16 I CA 1.483 62.824 61.300 0.068 0.000 1.226 16 I CB 0.515 38.544 38.000 0.047 0.000 1.045 16 I HN 0.509 8.808 8.210 0.148 0.000 0.420 17 E N 0.513 120.711 120.200 -0.004 0.000 2.077 17 E HA -0.246 3.994 4.350 -0.183 0.000 0.193 17 E C 0.826 177.288 176.600 -0.230 0.000 0.989 17 E CA 2.469 58.734 56.400 -0.225 0.000 0.800 17 E CB 0.019 29.376 29.700 -0.572 0.000 0.746 17 E HN 0.251 8.661 8.360 0.083 0.000 0.452 18 C N -6.859 112.422 119.300 -0.032 0.000 2.544 18 C HA 0.441 4.899 4.460 -0.002 0.000 0.475 18 C C 0.007 175.050 174.990 0.088 0.000 1.360 18 C CA -0.180 58.877 59.018 0.066 0.000 2.555 18 C CB 2.887 30.785 27.740 0.264 0.000 3.012 18 C HN -0.321 7.983 8.230 0.124 0.000 0.552 19 G N 1.824 110.699 108.800 0.125 0.000 2.678 19 G HA2 -0.209 3.949 3.960 0.067 0.000 0.175 19 G HA3 -0.209 3.777 3.960 0.043 0.000 0.175 19 G C -1.782 173.135 174.900 0.028 0.000 1.078 19 G CA -0.274 44.866 45.100 0.068 0.000 0.864 19 G HN -0.087 8.327 8.290 0.206 0.000 0.521 20 K N -0.233 120.180 120.400 0.022 0.000 2.328 20 K HA 0.365 4.574 4.320 -0.185 0.000 0.246 20 K C -2.108 174.356 176.600 -0.228 0.000 0.955 20 K CA -2.024 54.154 56.287 -0.181 0.000 0.817 20 K CB 3.315 35.599 32.500 -0.360 0.000 1.208 20 K HN -0.689 7.633 8.250 0.119 0.000 0.432 21 A N 2.198 124.776 122.820 -0.403 0.000 2.331 21 A HA 0.651 5.093 4.320 -0.052 -0.153 0.320 21 A C -1.114 176.178 177.584 -0.486 0.000 1.138 21 A CA -1.197 50.685 52.037 -0.258 0.000 0.790 21 A CB 1.579 20.504 19.000 -0.125 0.000 1.206 21 A HN 0.109 7.985 8.150 -0.456 0.000 0.470 22 F N 2.490 122.464 119.950 0.040 0.000 2.579 22 F HA 0.360 4.884 4.527 -0.006 0.000 0.324 22 F C -0.152 175.713 175.800 0.109 0.000 1.058 22 F CA -1.315 56.703 58.000 0.031 0.000 0.944 22 F CB 3.902 42.890 39.000 -0.019 0.000 1.245 22 F HN 0.354 8.824 8.300 0.283 0.000 0.477 23 K N 0.200 120.757 120.400 0.262 0.000 2.044 23 K HA -0.094 4.352 4.320 0.210 0.000 0.204 23 K C -0.816 175.940 176.600 0.261 0.000 1.049 23 K CA 2.025 58.439 56.287 0.212 0.000 0.945 23 K CB 0.407 32.980 32.500 0.122 0.000 0.724 23 K HN 0.341 8.744 8.250 0.254 0.000 0.440 24 T N -5.788 108.802 114.554 0.060 0.000 2.942 24 T HA 0.229 4.526 4.350 -0.089 0.000 0.289 24 T C -0.357 173.873 174.700 -0.782 0.000 1.044 24 T CA -2.583 59.380 62.100 -0.229 0.000 1.023 24 T CB 3.700 72.495 68.868 -0.121 0.000 1.123 24 T HN -0.856 7.426 8.240 0.070 0.000 0.512 25 K N 2.190 121.818 120.400 -1.287 0.000 2.025 25 K HA -0.371 3.151 4.320 -1.330 0.000 0.207 25 K C 1.597 177.902 176.600 -0.492 0.000 1.049 25 K CA 3.878 59.516 56.287 -1.082 0.000 0.933 25 K CB -0.261 31.844 32.500 -0.657 0.000 0.714 25 K HN 0.722 8.353 8.250 -1.033 0.000 0.438 26 S N -1.235 114.265 115.700 -0.332 0.000 2.409 26 S HA -0.339 4.023 4.470 -0.179 0.000 0.237 26 S C 2.176 176.625 174.600 -0.251 0.000 1.060 26 S CA 2.868 60.937 58.200 -0.218 0.000 1.052 26 S CB -0.957 62.154 63.200 -0.147 0.000 0.871 26 S HN 0.348 8.468 8.310 -0.318 0.000 0.465 27 S N 2.359 117.870 115.700 -0.315 0.000 2.377 27 S HA -0.183 4.110 4.470 -0.295 0.000 0.223 27 S C 2.004 176.119 174.600 -0.807 0.000 1.030 27 S CA 3.065 61.014 58.200 -0.419 0.000 0.970 27 S CB 0.145 63.194 63.200 -0.252 0.000 0.830 27 S HN -0.210 7.895 8.310 -0.310 0.018 0.473 28 L N 2.781 123.524 121.223 -0.800 0.000 2.083 28 L HA -0.242 3.303 4.340 -1.325 0.000 0.209 28 L C 1.288 177.967 176.870 -0.318 0.000 1.083 28 L CA 2.943 57.365 54.840 -0.696 0.000 0.752 28 L CB -0.362 41.559 42.059 -0.230 0.000 0.899 28 L HN -0.748 7.039 8.230 -0.600 0.084 0.433 29 I N -0.967 119.450 120.570 -0.254 0.000 2.162 29 I HA -0.546 3.571 4.170 -0.089 0.000 0.238 29 I C 1.349 177.382 176.117 -0.140 0.000 1.076 29 I CA 4.681 65.895 61.300 -0.144 0.000 1.353 29 I CB -0.233 37.694 38.000 -0.122 0.000 1.063 29 I HN 0.464 8.477 8.210 -0.304 0.014 0.408 30 C N -1.826 117.375 119.300 -0.165 0.000 2.400 30 C HA -0.432 3.965 4.460 -0.104 0.000 0.291 30 C C 1.577 176.493 174.990 -0.123 0.000 1.372 30 C CA 3.117 62.057 59.018 -0.129 0.000 1.800 30 C CB -0.160 27.508 27.740 -0.120 0.000 1.869 30 C HN -0.399 7.713 8.230 -0.196 0.000 0.533 31 H N 2.193 121.096 119.070 -0.277 0.000 2.337 31 H HA 0.016 4.452 4.556 -0.200 0.000 0.311 31 H C 1.544 176.757 175.328 -0.193 0.000 1.054 31 H CA 2.962 58.860 56.048 -0.250 0.000 1.385 31 H CB 0.610 30.163 29.762 -0.350 0.000 1.437 31 H HN -0.676 7.320 8.280 -0.188 0.171 0.553 32 R N -0.370 120.013 120.500 -0.196 0.000 2.115 32 R HA -0.437 3.924 4.340 0.035 0.000 0.239 32 R C 2.462 178.698 176.300 -0.107 0.000 1.133 32 R CA 3.840 59.899 56.100 -0.069 0.000 0.935 32 R CB -0.014 30.329 30.300 0.073 0.000 0.853 32 R HN 0.172 8.331 8.270 -0.005 0.108 0.433 33 R N -3.232 117.210 120.500 -0.096 0.000 2.119 33 R HA -0.355 3.964 4.340 -0.035 0.000 0.246 33 R C 2.581 178.820 176.300 -0.102 0.000 1.146 33 R CA 2.898 58.955 56.100 -0.073 0.000 0.962 33 R CB -0.901 29.358 30.300 -0.067 0.000 0.863 33 R HN -0.235 7.981 8.270 -0.090 0.000 0.442 34 S N -0.960 114.624 115.700 -0.194 0.000 2.368 34 S HA -0.361 4.031 4.470 -0.130 0.000 0.226 34 S C 1.063 175.559 174.600 -0.173 0.000 1.044 34 S CA 2.853 60.928 58.200 -0.209 0.000 1.062 34 S CB -0.645 62.374 63.200 -0.301 0.000 0.931 34 S HN -0.397 7.676 8.310 -0.230 0.100 0.440 35 H N -1.346 117.618 119.070 -0.176 0.000 2.297 35 H HA -0.231 4.263 4.556 -0.103 0.000 0.289 35 H C 0.548 175.835 175.328 -0.068 0.000 1.105 35 H CA 2.023 57.999 56.048 -0.120 0.000 1.219 35 H CB -0.048 29.639 29.762 -0.125 0.000 1.351 35 H HN -0.483 7.479 8.280 -0.529 0.000 0.481 36 T N -3.552 111.042 114.554 0.067 0.000 2.901 36 T HA -0.030 4.341 4.350 0.034 0.000 0.301 36 T C -0.875 173.828 174.700 0.005 0.000 1.012 36 T CA 0.499 62.616 62.100 0.028 0.000 1.135 36 T CB 0.783 69.660 68.868 0.015 0.000 0.936 36 T HN -0.629 7.650 8.240 0.061 -0.003 0.539 37 G N 4.955 113.759 108.800 0.006 0.000 2.528 37 G HA2 -0.082 3.875 3.960 -0.005 0.000 0.078 37 G HA3 -0.082 3.875 3.960 -0.005 0.000 0.078 37 G C -1.402 173.499 174.900 0.001 0.000 1.008 37 G CA 0.580 45.679 45.100 -0.002 0.000 1.309 37 G HN 0.061 8.357 8.290 0.010 0.000 0.564 38 E N 2.885 123.086 120.200 0.002 0.000 1.775 38 E HA 0.027 4.378 4.350 0.001 0.000 0.266 38 E C -0.780 175.823 176.600 0.006 0.000 1.191 38 E CA -0.163 56.239 56.400 0.003 0.000 1.048 38 E CB -1.587 28.114 29.700 0.002 0.000 1.081 38 E HN 0.219 8.580 8.360 0.001 0.000 0.434 39 K N 2.924 123.327 120.400 0.005 0.000 2.610 39 K HA 0.229 4.552 4.320 0.005 0.000 0.267 39 K C -2.832 173.770 176.600 0.003 0.000 0.943 39 K CA -1.772 54.518 56.287 0.005 0.000 0.862 39 K CB 0.271 32.777 32.500 0.009 0.000 1.376 39 K HN -0.481 7.742 8.250 0.004 0.029 0.412 40 P HA 0.131 4.551 4.420 0.001 0.000 0.271 40 P C -1.002 176.298 177.300 0.001 0.000 1.233 40 P CA 0.116 63.217 63.100 0.001 0.000 0.764 40 P CB 0.313 32.013 31.700 0.001 0.000 0.825 41 S N 1.866 117.566 115.700 0.000 0.000 2.759 41 S HA 0.315 4.785 4.470 -0.001 0.000 0.310 41 S C 0.182 174.781 174.600 -0.001 0.000 1.123 41 S CA -0.447 57.752 58.200 -0.001 0.000 0.959 41 S CB 1.922 65.122 63.200 0.000 0.000 1.172 41 S HN 0.156 8.467 8.310 0.000 0.000 0.539 42 G N 0.531 109.331 108.800 -0.001 0.000 2.990 42 G HA2 0.273 4.233 3.960 -0.001 0.000 0.208 42 G HA3 0.273 4.233 3.960 -0.001 0.000 0.208 42 G C -2.534 172.366 174.900 -0.001 0.000 1.334 42 G CA -0.728 44.371 45.100 -0.001 0.000 1.024 42 G HN 0.039 8.329 8.290 -0.002 0.000 0.574 43 P HA 0.023 4.443 4.420 0.000 0.000 0.269 43 P C -0.903 176.397 177.300 0.000 0.000 1.252 43 P CA -0.100 63.000 63.100 0.000 0.000 0.780 43 P CB 0.341 32.041 31.700 0.000 0.000 0.829 44 S N 2.349 118.050 115.700 0.001 0.000 2.523 44 S HA 0.116 4.587 4.470 0.002 0.000 0.275 44 S C -0.547 174.055 174.600 0.002 0.000 1.281 44 S CA -0.249 57.952 58.200 0.002 0.000 1.050 44 S CB 0.676 63.877 63.200 0.002 0.000 0.937 44 S HN 0.113 8.423 8.310 0.001 0.000 0.492 45 S N 5.525 121.227 115.700 0.003 0.000 2.614 45 S HA 0.336 4.808 4.470 0.003 0.000 0.288 45 S C -0.701 173.903 174.600 0.005 0.000 1.137 45 S CA -0.180 58.022 58.200 0.004 0.000 0.992 45 S CB 1.382 64.584 63.200 0.003 0.000 1.026 45 S HN 0.271 8.583 8.310 0.003 0.000 0.486 46 G N 0.000 108.803 108.800 0.005 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 46 G CA 0.000 45.104 45.100 0.007 0.000 0.502 46 G HN 0.000 8.293 8.290 0.005 0.000 0.925