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 2emi_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE RHYECSECGK AFIQKSTLSM HQRIHRGEKP 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 0.213 115.911 115.700 -0.003 0.000 2.689 2 S HA 0.389 4.857 4.470 -0.004 0.000 0.274 2 S C -1.228 173.370 174.600 -0.004 0.000 1.176 2 S CA 0.554 58.752 58.200 -0.003 0.000 1.014 2 S CB 0.377 63.575 63.200 -0.003 0.000 1.071 2 S HN 0.029 8.338 8.310 -0.003 0.000 0.478 3 S N 2.237 117.934 115.700 -0.005 0.000 2.656 3 S HA 0.368 4.835 4.470 -0.005 0.000 0.273 3 S C -1.637 172.959 174.600 -0.007 0.000 1.168 3 S CA 0.238 58.434 58.200 -0.005 0.000 0.817 3 S CB 1.292 64.489 63.200 -0.005 0.000 1.146 3 S HN 0.187 8.494 8.310 -0.005 0.000 0.475 4 G N 1.323 110.118 108.800 -0.008 0.000 2.525 4 G HA2 0.019 3.973 3.960 -0.010 0.000 0.234 4 G HA3 0.019 3.973 3.960 -0.009 0.000 0.234 4 G C -1.423 173.470 174.900 -0.012 0.000 3.352 4 G CA -0.430 44.664 45.100 -0.010 0.000 0.863 4 G HN 0.245 8.531 8.290 -0.008 0.000 0.529 5 S N 1.386 117.079 115.700 -0.013 0.000 2.481 5 S HA 0.205 4.666 4.470 -0.014 0.000 0.243 5 S C 0.062 174.650 174.600 -0.021 0.000 1.152 5 S CA -0.125 58.066 58.200 -0.015 0.000 1.168 5 S CB 0.147 63.340 63.200 -0.012 0.000 0.835 5 S HN -0.060 8.243 8.310 -0.012 0.000 0.474 6 S N 2.039 117.725 115.700 -0.024 0.000 2.457 6 S HA 0.097 4.544 4.470 -0.038 0.000 0.216 6 S C -0.414 174.165 174.600 -0.035 0.000 1.392 6 S CA -0.237 57.943 58.200 -0.032 0.000 1.102 6 S CB -1.120 62.063 63.200 -0.028 0.000 1.114 6 S HN -0.244 7.975 8.310 -0.020 0.080 0.484 7 G N 4.160 112.936 108.800 -0.041 0.000 2.767 7 G HA2 0.003 3.933 3.960 -0.050 0.000 0.228 7 G HA3 0.003 3.944 3.960 -0.032 0.000 0.228 7 G C -0.984 173.895 174.900 -0.035 0.000 1.271 7 G CA -0.155 44.921 45.100 -0.040 0.000 1.029 7 G HN -0.100 8.164 8.290 -0.044 0.000 0.543 8 T N -0.585 113.945 114.554 -0.040 0.000 3.060 8 T HA 0.254 4.590 4.350 -0.023 0.000 0.367 8 T C 0.633 175.313 174.700 -0.034 0.000 1.229 8 T CA -1.061 61.022 62.100 -0.029 0.000 1.104 8 T CB 0.167 69.022 68.868 -0.021 0.000 1.083 8 T HN -0.371 7.839 8.240 -0.049 0.000 0.524 9 G N 8.214 116.996 108.800 -0.031 0.000 2.680 9 G HA2 -0.204 3.747 3.960 -0.014 0.000 0.222 9 G HA3 -0.204 3.739 3.960 -0.027 0.000 0.222 9 G C -1.487 173.390 174.900 -0.039 0.000 1.460 9 G CA -0.307 44.777 45.100 -0.027 0.000 1.275 9 G HN 0.355 8.629 8.290 -0.027 0.000 0.506 10 E N 1.125 121.283 120.200 -0.070 0.000 2.647 10 E HA 0.067 4.367 4.350 -0.082 0.000 0.320 10 E C -1.819 174.673 176.600 -0.179 0.000 0.951 10 E CA 0.041 56.391 56.400 -0.084 0.000 0.809 10 E CB 1.589 31.273 29.700 -0.026 0.000 1.295 10 E HN 0.072 8.381 8.360 -0.086 0.000 0.407 11 R N 2.981 123.339 120.500 -0.236 0.000 2.767 11 R HA -0.120 3.878 4.340 -0.569 0.000 0.264 11 R C -0.551 175.532 176.300 -0.361 0.000 0.987 11 R CA 0.999 56.863 56.100 -0.393 0.000 1.114 11 R CB 0.508 30.624 30.300 -0.306 0.000 0.976 11 R HN 0.247 8.412 8.270 -0.174 0.000 0.437 12 H N -4.193 114.752 119.070 -0.209 0.000 2.980 12 H HA 0.250 4.730 4.556 -0.128 0.000 0.367 12 H C -1.395 173.786 175.328 -0.245 0.000 1.206 12 H CA -1.715 54.239 56.048 -0.157 0.000 1.126 12 H CB 1.896 31.657 29.762 -0.001 0.000 1.838 12 H HN -0.217 7.690 8.280 -0.623 0.000 0.552 13 Y N 0.121 120.580 120.300 0.267 0.000 2.504 13 Y HA 0.094 4.750 4.550 0.177 0.000 0.339 13 Y C -0.780 175.270 175.900 0.250 0.000 0.974 13 Y CA -1.406 56.813 58.100 0.198 0.000 1.232 13 Y CB -0.508 38.023 38.460 0.117 0.000 1.108 13 Y HN -0.054 8.555 8.280 0.548 0.000 0.509 14 E N 2.041 122.423 120.200 0.304 0.000 2.191 14 E HA 0.196 4.839 4.350 0.419 -0.041 0.274 14 E C -1.125 175.634 176.600 0.264 0.000 0.948 14 E CA -1.958 54.603 56.400 0.269 0.000 0.802 14 E CB 1.429 31.175 29.700 0.076 0.000 1.137 14 E HN 0.085 8.591 8.360 0.243 0.000 0.397 15 C N 3.639 123.143 119.300 0.340 0.000 2.702 15 C HA -0.037 4.572 4.460 0.248 0.000 0.411 15 C C 0.356 175.443 174.990 0.163 0.000 1.286 15 C CA 1.224 60.413 59.018 0.285 0.000 1.979 15 C CB 0.853 28.855 27.740 0.436 0.000 2.728 15 C HN 0.596 9.009 8.230 0.469 0.098 0.652 16 S N 3.567 119.333 115.700 0.109 0.000 2.523 16 S HA 0.031 4.532 4.470 0.052 0.000 0.217 16 S C 0.180 174.769 174.600 -0.019 0.000 0.996 16 S CA 0.740 58.967 58.200 0.046 0.000 0.921 16 S CB -0.311 62.913 63.200 0.040 0.000 0.829 16 S HN 0.464 8.846 8.310 0.120 0.000 0.495 17 E N 1.128 121.274 120.200 -0.090 0.000 2.045 17 E HA -0.033 4.193 4.350 -0.206 0.000 0.190 17 E C 0.902 177.378 176.600 -0.207 0.000 0.968 17 E CA 1.640 57.861 56.400 -0.299 0.000 0.813 17 E CB 0.454 29.619 29.700 -0.892 0.000 0.780 17 E HN -0.138 8.209 8.360 -0.023 0.000 0.455 18 C N -4.317 114.938 119.300 -0.074 0.000 2.541 18 C HA 0.303 4.789 4.460 0.043 0.000 0.284 18 C C 0.844 175.881 174.990 0.078 0.000 1.341 18 C CA 0.173 59.246 59.018 0.091 0.000 1.732 18 C CB 1.957 29.889 27.740 0.319 0.000 2.126 18 C HN -0.149 8.083 8.230 0.005 0.000 0.505 19 G N 0.356 109.215 108.800 0.099 0.000 2.164 19 G HA2 -0.311 3.806 3.960 0.052 0.000 0.154 19 G HA3 -0.311 3.666 3.960 0.028 0.000 0.154 19 G C -0.770 174.139 174.900 0.015 0.000 1.014 19 G CA -0.546 44.584 45.100 0.051 0.000 0.683 19 G HN -0.308 8.078 8.290 0.160 0.000 0.500 20 K N 1.002 121.420 120.400 0.031 0.000 2.219 20 K HA 0.054 4.253 4.320 -0.202 0.000 0.258 20 K C -1.505 174.967 176.600 -0.215 0.000 1.008 20 K CA -0.098 56.089 56.287 -0.167 0.000 0.928 20 K CB 1.178 33.485 32.500 -0.321 0.000 0.983 20 K HN -0.608 7.724 8.250 0.137 0.000 0.484 21 A N 1.405 123.923 122.820 -0.502 0.000 2.350 21 A HA 0.186 4.429 4.320 -0.128 0.000 0.324 21 A C -1.542 175.629 177.584 -0.689 0.000 1.118 21 A CA -0.843 50.947 52.037 -0.412 0.000 0.783 21 A CB 1.422 20.169 19.000 -0.420 0.000 1.236 21 A HN 0.226 8.026 8.150 -0.583 0.000 0.457 22 F N 0.561 120.470 119.950 -0.069 0.000 2.620 22 F HA 0.309 4.817 4.527 -0.031 0.000 0.320 22 F C -0.027 175.827 175.800 0.090 0.000 1.069 22 F CA -0.917 57.084 58.000 0.001 0.000 0.953 22 F CB 3.212 42.226 39.000 0.023 0.000 1.322 22 F HN -0.213 8.222 8.300 0.225 0.000 0.479 23 I N -0.166 120.571 120.570 0.279 0.000 2.494 23 I HA -0.099 4.220 4.170 0.248 0.000 0.250 23 I C -0.455 175.842 176.117 0.300 0.000 1.112 23 I CA 1.194 62.639 61.300 0.242 0.000 1.438 23 I CB 0.813 38.903 38.000 0.150 0.000 1.111 23 I HN 0.136 8.504 8.210 0.264 0.000 0.431 24 Q N -1.934 118.005 119.800 0.232 0.000 2.257 24 Q HA 0.142 4.574 4.340 0.154 0.000 0.262 24 Q C 0.789 176.744 176.000 -0.076 0.000 0.997 24 Q CA -1.218 54.647 55.803 0.104 0.000 0.873 24 Q CB 1.609 30.367 28.738 0.032 0.000 1.312 24 Q HN -0.217 8.187 8.270 0.224 0.000 0.450 25 K N 3.227 123.313 120.400 -0.522 0.000 2.001 25 K HA -0.282 3.571 4.320 -0.778 0.000 0.208 25 K C 1.867 178.242 176.600 -0.376 0.000 1.048 25 K CA 3.012 58.809 56.287 -0.816 0.000 0.932 25 K CB -0.438 31.307 32.500 -1.258 0.000 0.715 25 K HN 0.627 8.569 8.250 -0.513 0.000 0.437 26 S N -1.430 114.109 115.700 -0.268 0.000 2.365 26 S HA -0.316 4.053 4.470 -0.168 0.000 0.225 26 S C 1.760 176.265 174.600 -0.158 0.000 1.039 26 S CA 3.704 61.801 58.200 -0.172 0.000 1.033 26 S CB -0.924 62.207 63.200 -0.115 0.000 0.887 26 S HN 0.067 8.214 8.310 -0.272 0.000 0.447 27 T N 2.406 116.882 114.554 -0.131 0.000 2.759 27 T HA -0.278 4.032 4.350 -0.066 0.000 0.269 27 T C 1.717 176.235 174.700 -0.303 0.000 1.042 27 T CA 3.897 65.934 62.100 -0.105 0.000 1.140 27 T CB -0.259 68.623 68.868 0.024 0.000 0.864 27 T HN -0.062 8.111 8.240 -0.111 0.000 0.455 28 L N 1.292 122.207 121.223 -0.514 0.000 2.017 28 L HA -0.309 2.673 4.340 -2.263 0.000 0.208 28 L C 0.971 177.545 176.870 -0.494 0.000 1.073 28 L CA 3.074 57.300 54.840 -1.022 0.000 0.745 28 L CB -0.550 41.108 42.059 -0.667 0.000 0.894 28 L HN -0.775 7.149 8.230 -0.338 0.103 0.432 29 S N 0.506 116.043 115.700 -0.271 0.000 2.365 29 S HA -0.499 3.903 4.470 -0.113 0.000 0.225 29 S C 2.323 176.853 174.600 -0.118 0.000 1.039 29 S CA 3.623 61.734 58.200 -0.148 0.000 1.033 29 S CB -0.339 62.790 63.200 -0.118 0.000 0.887 29 S HN -0.485 7.664 8.310 -0.268 0.000 0.447 30 M N -2.346 117.184 119.600 -0.117 0.000 2.260 30 M HA -0.376 4.067 4.480 -0.062 0.000 0.261 30 M C 1.469 177.743 176.300 -0.045 0.000 1.066 30 M CA 3.302 58.562 55.300 -0.068 0.000 1.082 30 M CB -0.084 32.490 32.600 -0.043 0.000 1.388 30 M HN -0.695 7.506 8.290 -0.143 0.003 0.419 31 H N -1.198 117.768 119.070 -0.174 0.000 2.337 31 H HA -0.037 4.481 4.556 -0.064 0.000 0.311 31 H C 2.154 177.408 175.328 -0.122 0.000 1.054 31 H CA 2.966 58.946 56.048 -0.113 0.000 1.385 31 H CB 1.141 30.873 29.762 -0.049 0.000 1.437 31 H HN -0.375 7.680 8.280 -0.097 0.167 0.553 32 Q N -0.176 119.580 119.800 -0.073 0.000 2.268 32 Q HA -0.435 4.001 4.340 0.159 0.000 0.213 32 Q C 2.686 178.605 176.000 -0.134 0.000 0.995 32 Q CA 3.551 59.353 55.803 -0.002 0.000 0.901 32 Q CB -0.441 28.350 28.738 0.089 0.000 0.921 32 Q HN 0.305 8.605 8.270 0.051 0.000 0.421 33 R N -1.206 119.201 120.500 -0.155 0.000 2.113 33 R HA -0.318 3.979 4.340 -0.071 0.000 0.244 33 R C 2.658 178.849 176.300 -0.183 0.000 1.142 33 R CA 2.886 58.911 56.100 -0.126 0.000 0.953 33 R CB -0.908 29.331 30.300 -0.103 0.000 0.860 33 R HN -0.460 7.687 8.270 -0.139 0.040 0.438 34 I N -4.487 115.881 120.570 -0.337 0.000 2.300 34 I HA -0.424 3.610 4.170 -0.226 0.000 0.252 34 I C 0.213 176.140 176.117 -0.316 0.000 1.119 34 I CA 2.923 64.002 61.300 -0.369 0.000 1.384 34 I CB -0.384 37.289 38.000 -0.544 0.000 1.062 34 I HN 0.155 8.028 8.210 -0.397 0.099 0.426 35 H N -3.793 115.196 119.070 -0.134 0.000 2.448 35 H HA -0.035 4.486 4.556 -0.058 0.000 0.292 35 H C 0.949 176.248 175.328 -0.048 0.000 1.035 35 H CA 0.929 56.933 56.048 -0.073 0.000 1.349 35 H CB 0.429 30.159 29.762 -0.053 0.000 1.425 35 H HN -0.376 7.486 8.280 -0.439 0.155 0.539 36 R N 0.478 121.005 120.500 0.044 0.000 2.480 36 R HA -0.147 4.214 4.340 0.034 0.000 0.303 36 R C -0.002 176.302 176.300 0.007 0.000 0.985 36 R CA 1.010 57.122 56.100 0.019 0.000 1.051 36 R CB -0.152 30.144 30.300 -0.007 0.000 0.935 36 R HN -0.270 7.872 8.270 0.002 0.130 0.410 37 G N 3.302 112.109 108.800 0.013 0.000 2.441 37 G HA2 -0.067 3.893 3.960 0.001 0.000 0.222 37 G HA3 -0.067 3.896 3.960 0.005 0.000 0.222 37 G C -1.980 172.926 174.900 0.010 0.000 1.254 37 G CA -0.540 44.564 45.100 0.007 0.000 0.959 37 G HN -0.138 8.163 8.290 0.018 0.000 0.474 38 E N 0.745 120.950 120.200 0.009 0.000 2.248 38 E HA 0.192 4.547 4.350 0.007 0.000 0.272 38 E C -0.720 175.887 176.600 0.012 0.000 1.008 38 E CA -0.374 56.031 56.400 0.008 0.000 0.856 38 E CB 0.650 30.354 29.700 0.005 0.000 1.120 38 E HN 0.065 8.429 8.360 0.007 0.000 0.397 39 K N 1.178 121.584 120.400 0.010 0.000 2.395 39 K HA 0.334 4.663 4.320 0.014 0.000 0.247 39 K C -1.869 174.736 176.600 0.008 0.000 0.973 39 K CA -2.221 54.072 56.287 0.011 0.000 0.828 39 K CB 1.029 33.534 32.500 0.008 0.000 1.272 39 K HN 0.230 8.485 8.250 0.008 0.000 0.439 40 P HA 0.228 4.652 4.420 0.006 0.000 0.272 40 P C -0.413 176.890 177.300 0.004 0.000 1.230 40 P CA -0.479 62.625 63.100 0.006 0.000 0.788 40 P CB 0.785 32.489 31.700 0.007 0.000 0.949 41 S N 0.986 116.688 115.700 0.004 0.000 2.359 41 S HA -0.310 4.162 4.470 0.003 0.000 0.222 41 S C 0.941 175.542 174.600 0.002 0.000 1.038 41 S CA 2.072 60.274 58.200 0.003 0.000 1.051 41 S CB 0.543 63.745 63.200 0.003 0.000 0.944 41 S HN 0.304 8.616 8.310 0.004 0.000 0.433 42 G N -0.588 108.213 108.800 0.003 0.000 3.753 42 G HA2 -0.121 3.841 3.960 0.002 0.000 0.196 42 G HA3 -0.121 3.840 3.960 0.002 0.000 0.196 42 G C -2.185 172.717 174.900 0.002 0.000 1.538 42 G CA -0.181 44.921 45.100 0.002 0.000 1.040 42 G HN -0.429 7.863 8.290 0.003 0.000 0.427 43 P HA 0.079 4.500 4.420 0.002 0.000 0.239 43 P C -0.887 176.414 177.300 0.002 0.000 1.184 43 P CA -0.143 62.958 63.100 0.002 0.000 0.760 43 P CB -0.318 31.384 31.700 0.002 0.000 0.884 44 S N 0.042 115.743 115.700 0.003 0.000 3.631 44 S HA -0.200 4.272 4.470 0.003 0.000 0.431 44 S C -0.241 174.361 174.600 0.003 0.000 1.132 44 S CA 0.559 58.760 58.200 0.003 0.000 1.188 44 S CB 0.373 63.576 63.200 0.004 0.000 0.805 44 S HN -0.303 7.896 8.310 0.003 0.113 0.526 45 S N 6.331 122.032 115.700 0.003 0.000 2.466 45 S HA 0.116 4.587 4.470 0.002 0.000 0.313 45 S C 0.470 175.071 174.600 0.003 0.000 1.078 45 S CA -0.426 57.776 58.200 0.002 0.000 1.115 45 S CB -0.505 62.696 63.200 0.002 0.000 1.006 45 S HN 0.266 8.578 8.310 0.002 0.000 0.487 46 G N 0.000 108.802 108.800 0.003 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 46 G CA 0.000 45.102 45.100 0.003 0.000 0.502 46 G HN 0.000 8.292 8.290 0.003 0.000 0.925