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 2emp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGV KPYMCNECGK AFSVYSSLTT HQVIHTGEKP 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 3.973 3.960 0.021 0.000 0.244 1 G C 0.000 174.910 174.900 0.017 0.000 0.946 1 G CA 0.000 45.110 45.100 0.017 0.000 0.502 2 S N -0.972 114.740 115.700 0.020 0.000 3.682 2 S HA -0.172 4.311 4.470 0.021 0.000 0.354 2 S C -0.999 173.607 174.600 0.010 0.000 1.034 2 S CA 0.198 58.408 58.200 0.018 0.000 1.084 2 S CB 0.265 63.476 63.200 0.019 0.000 0.903 2 S HN -0.070 8.253 8.310 0.023 0.000 0.470 3 S N 0.605 116.310 115.700 0.009 0.000 2.416 3 S HA 0.136 4.608 4.470 0.003 0.000 0.287 3 S C 0.117 174.720 174.600 0.004 0.000 1.139 3 S CA 0.017 58.220 58.200 0.005 0.000 1.058 3 S CB -0.108 63.096 63.200 0.005 0.000 0.967 3 S HN -0.080 8.230 8.310 0.011 0.007 0.495 4 G N 5.028 113.829 108.800 0.002 0.000 3.243 4 G HA2 0.220 4.181 3.960 0.001 0.000 0.248 4 G HA3 0.220 4.180 3.960 -0.000 0.000 0.248 4 G C -0.457 174.442 174.900 -0.001 0.000 1.267 4 G CA 0.066 45.166 45.100 0.000 0.000 0.906 4 G HN 0.060 8.351 8.290 0.001 0.000 0.592 5 S N -1.286 114.412 115.700 -0.002 0.000 2.748 5 S HA 0.097 4.565 4.470 -0.003 0.000 0.241 5 S C 0.239 174.836 174.600 -0.004 0.000 1.064 5 S CA 0.191 58.389 58.200 -0.003 0.000 0.892 5 S CB 0.370 63.568 63.200 -0.003 0.000 0.810 5 S HN -0.121 8.188 8.310 -0.002 0.000 0.555 6 S N 4.406 120.102 115.700 -0.005 0.000 2.457 6 S HA -0.014 4.452 4.470 -0.006 0.000 0.294 6 S C 0.616 175.211 174.600 -0.008 0.000 1.201 6 S CA 0.274 58.470 58.200 -0.007 0.000 1.112 6 S CB -0.018 63.178 63.200 -0.007 0.000 1.018 6 S HN -0.196 8.111 8.310 -0.005 0.000 0.511 7 G N 5.177 113.972 108.800 -0.009 0.000 2.514 7 G HA2 -0.341 3.613 3.960 -0.010 0.000 0.217 7 G HA3 -0.341 3.613 3.960 -0.010 0.000 0.217 7 G C 1.145 176.037 174.900 -0.013 0.000 1.198 7 G CA 1.661 46.755 45.100 -0.010 0.000 0.780 7 G HN 0.391 8.677 8.290 -0.008 0.000 0.565 8 T N 1.844 116.390 114.554 -0.013 0.000 2.635 8 T HA -0.372 3.967 4.350 -0.017 0.000 0.265 8 T C 0.718 175.407 174.700 -0.018 0.000 1.058 8 T CA 1.775 63.866 62.100 -0.016 0.000 1.162 8 T CB 0.009 68.868 68.868 -0.014 0.000 0.859 8 T HN -0.283 7.950 8.240 -0.011 0.000 0.449 9 G N -0.289 108.501 108.800 -0.015 0.000 2.804 9 G HA2 -0.295 3.657 3.960 -0.013 0.000 0.230 9 G HA3 -0.295 3.655 3.960 -0.017 0.000 0.230 9 G C -2.005 172.884 174.900 -0.018 0.000 1.386 9 G CA -0.241 44.850 45.100 -0.016 0.000 0.875 9 G HN -0.589 7.699 8.290 -0.013 -0.005 0.557 10 V N -1.550 118.353 119.914 -0.018 0.000 3.036 10 V HA 0.069 4.175 4.120 -0.023 0.000 0.280 10 V C -1.533 174.549 176.094 -0.020 0.000 1.497 10 V CA -0.138 62.149 62.300 -0.021 0.000 0.982 10 V CB 2.292 34.101 31.823 -0.023 0.000 1.171 10 V HN -0.130 8.051 8.190 -0.015 0.000 0.444 11 K N 7.838 128.225 120.400 -0.021 0.000 2.464 11 K HA 0.573 4.873 4.320 -0.032 0.000 0.253 11 K C -1.899 174.666 176.600 -0.060 0.000 0.933 11 K CA -2.468 53.808 56.287 -0.019 0.000 0.801 11 K CB 0.979 33.505 32.500 0.043 0.000 1.271 11 K HN -0.054 8.184 8.250 -0.020 0.000 0.430 12 P HA -0.066 4.248 4.420 -0.175 0.000 0.216 12 P C -0.371 176.803 177.300 -0.211 0.000 1.153 12 P CA 1.125 64.048 63.100 -0.295 0.000 0.844 12 P CB 0.603 31.957 31.700 -0.578 0.000 0.787 13 Y N -0.908 119.475 120.300 0.138 0.000 2.640 13 Y HA 0.013 4.674 4.550 0.185 0.000 0.355 13 Y C -1.805 174.242 175.900 0.244 0.000 1.088 13 Y CA -1.138 57.082 58.100 0.201 0.000 1.443 13 Y CB -1.630 36.976 38.460 0.243 0.000 1.224 13 Y HN -0.275 7.763 8.280 -0.404 0.000 0.516 14 M N 3.545 123.324 119.600 0.298 0.000 2.321 14 M HA 0.402 5.190 4.480 0.293 -0.132 0.315 14 M C -1.258 175.197 176.300 0.258 0.000 1.052 14 M CA -1.441 54.008 55.300 0.247 0.000 0.936 14 M CB 2.946 35.618 32.600 0.120 0.000 1.639 14 M HN -0.263 8.173 8.290 0.244 0.000 0.433 15 C N 6.797 126.284 119.300 0.312 0.000 2.534 15 C HA 0.241 4.868 4.460 0.279 0.000 0.385 15 C C 0.636 175.730 174.990 0.174 0.000 1.264 15 C CA -1.303 57.900 59.018 0.307 0.000 2.342 15 C CB 2.295 30.350 27.740 0.526 0.000 2.564 15 C HN 0.551 8.871 8.230 0.334 0.111 0.603 16 N N 4.088 122.855 118.700 0.111 0.000 2.407 16 N HA -0.065 4.703 4.740 0.047 0.000 0.182 16 N C 0.722 176.211 175.510 -0.035 0.000 1.079 16 N CA 1.566 54.640 53.050 0.040 0.000 0.882 16 N CB 0.424 38.930 38.487 0.032 0.000 1.106 16 N HN 0.201 8.654 8.380 0.121 0.000 0.461 17 E N 0.215 120.337 120.200 -0.130 0.000 2.058 17 E HA -0.283 3.902 4.350 -0.274 0.000 0.194 17 E C 0.613 177.025 176.600 -0.313 0.000 0.997 17 E CA 2.737 58.895 56.400 -0.404 0.000 0.801 17 E CB 0.172 29.176 29.700 -1.161 0.000 0.746 17 E HN -0.163 8.160 8.360 -0.061 0.000 0.450 18 C N -6.796 112.423 119.300 -0.135 0.000 2.426 18 C HA 0.276 4.736 4.460 0.001 0.000 0.436 18 C C 0.091 175.124 174.990 0.072 0.000 1.380 18 C CA -0.353 58.692 59.018 0.044 0.000 2.446 18 C CB 1.596 29.483 27.740 0.246 0.000 2.794 18 C HN -0.710 7.499 8.230 -0.035 0.000 0.559 19 G N 1.822 110.689 108.800 0.112 0.000 2.468 19 G HA2 -0.267 3.930 3.960 0.069 0.000 0.143 19 G HA3 -0.267 3.716 3.960 0.039 0.000 0.143 19 G C -1.420 173.499 174.900 0.032 0.000 1.065 19 G CA -0.333 44.807 45.100 0.067 0.000 0.776 19 G HN -0.148 8.255 8.290 0.187 0.000 0.486 20 K N 0.091 120.518 120.400 0.045 0.000 2.292 20 K HA 0.278 4.469 4.320 -0.214 0.000 0.257 20 K C -1.650 174.742 176.600 -0.346 0.000 0.940 20 K CA -1.416 54.747 56.287 -0.207 0.000 0.811 20 K CB 2.913 35.218 32.500 -0.326 0.000 1.120 20 K HN -0.357 7.999 8.250 0.177 0.000 0.428 21 A N 4.014 126.557 122.820 -0.462 0.000 2.293 21 A HA 0.580 5.018 4.320 -0.017 -0.128 0.302 21 A C -0.983 176.190 177.584 -0.686 0.000 1.119 21 A CA -0.955 50.897 52.037 -0.309 0.000 0.823 21 A CB 1.717 20.638 19.000 -0.131 0.000 1.097 21 A HN 0.323 8.230 8.150 -0.405 0.000 0.491 22 F N -1.239 118.747 119.950 0.061 0.000 2.643 22 F HA 0.290 4.834 4.527 0.028 0.000 0.314 22 F C -0.323 175.583 175.800 0.178 0.000 1.096 22 F CA -1.474 56.572 58.000 0.077 0.000 0.953 22 F CB 3.668 42.695 39.000 0.045 0.000 1.345 22 F HN 0.271 8.763 8.300 0.319 0.000 0.468 23 S N -0.024 115.876 115.700 0.334 0.000 2.524 23 S HA -0.052 4.595 4.470 0.295 0.000 0.215 23 S C -1.185 173.620 174.600 0.341 0.000 0.986 23 S CA 0.323 58.696 58.200 0.289 0.000 0.911 23 S CB 0.059 63.355 63.200 0.160 0.000 0.805 23 S HN 0.220 8.711 8.310 0.302 0.000 0.501 24 V N 0.334 120.396 119.914 0.247 0.000 2.680 24 V HA 0.152 4.317 4.120 0.075 0.000 0.309 24 V C -0.486 175.333 176.094 -0.458 0.000 1.052 24 V CA -1.296 61.005 62.300 0.002 0.000 0.908 24 V CB 2.900 34.715 31.823 -0.014 0.000 1.001 24 V HN -0.875 7.435 8.190 0.286 0.052 0.431 25 Y N 7.097 126.807 120.300 -0.984 0.000 2.153 25 Y HA -0.321 2.913 4.550 -2.193 0.000 0.289 25 Y C 1.556 177.124 175.900 -0.554 0.000 1.127 25 Y CA 3.131 60.464 58.100 -1.278 0.000 1.131 25 Y CB 0.100 38.072 38.460 -0.814 0.000 0.995 25 Y HN 0.340 8.395 8.280 -0.375 0.000 0.505 26 S N -0.784 114.624 115.700 -0.486 0.000 2.370 26 S HA -0.386 3.716 4.470 -0.612 0.000 0.226 26 S C 2.107 176.467 174.600 -0.400 0.000 1.033 26 S CA 3.795 61.724 58.200 -0.451 0.000 1.011 26 S CB -1.013 62.048 63.200 -0.231 0.000 0.852 26 S HN 0.298 8.452 8.310 -0.259 0.000 0.457 27 S N 0.620 116.121 115.700 -0.331 0.000 2.370 27 S HA -0.254 4.066 4.470 -0.250 0.000 0.226 27 S C 1.900 176.138 174.600 -0.603 0.000 1.033 27 S CA 2.980 60.980 58.200 -0.334 0.000 1.011 27 S CB -0.452 62.638 63.200 -0.183 0.000 0.852 27 S HN 0.151 8.290 8.310 -0.278 0.004 0.457 28 L N 0.647 121.467 121.223 -0.673 0.000 2.012 28 L HA -0.257 3.236 4.340 -1.412 0.000 0.210 28 L C 1.063 177.688 176.870 -0.409 0.000 1.073 28 L CA 3.117 57.531 54.840 -0.710 0.000 0.748 28 L CB -0.426 41.473 42.059 -0.267 0.000 0.891 28 L HN -0.812 7.002 8.230 -0.538 0.093 0.431 29 T N -2.912 111.398 114.554 -0.406 0.000 2.737 29 T HA -0.225 4.235 4.350 -0.210 -0.235 0.265 29 T C 2.262 176.821 174.700 -0.234 0.000 1.038 29 T CA 3.228 65.148 62.100 -0.301 0.000 1.144 29 T CB -0.118 68.516 68.868 -0.389 0.000 0.866 29 T HN -0.568 7.354 8.240 -0.531 0.000 0.434 30 T N 2.114 116.518 114.554 -0.251 0.000 2.929 30 T HA -0.382 3.872 4.350 -0.161 0.000 0.271 30 T C 0.988 175.592 174.700 -0.159 0.000 1.085 30 T CA 3.896 65.886 62.100 -0.183 0.000 1.125 30 T CB 0.058 68.829 68.868 -0.162 0.000 0.874 30 T HN 0.207 8.263 8.240 -0.306 0.000 0.494 31 H N 1.345 120.232 119.070 -0.305 0.000 2.329 31 H HA 0.008 4.455 4.556 -0.182 0.000 0.306 31 H C 1.708 176.919 175.328 -0.194 0.000 1.062 31 H CA 2.754 58.648 56.048 -0.256 0.000 1.364 31 H CB 0.648 30.153 29.762 -0.429 0.000 1.409 31 H HN -0.531 7.452 8.280 -0.224 0.163 0.519 32 Q N -0.019 119.595 119.800 -0.310 0.000 2.325 32 Q HA -0.369 3.886 4.340 -0.143 0.000 0.211 32 Q C 2.502 178.337 176.000 -0.274 0.000 0.988 32 Q CA 2.895 58.579 55.803 -0.198 0.000 0.887 32 Q CB -0.559 28.190 28.738 0.017 0.000 0.915 32 Q HN -0.112 8.094 8.270 -0.107 0.000 0.440 33 V N 0.493 120.245 119.914 -0.270 0.000 2.453 33 V HA -0.396 3.641 4.120 -0.139 0.000 0.252 33 V C 2.000 177.934 176.094 -0.267 0.000 1.068 33 V CA 3.519 65.695 62.300 -0.206 0.000 1.070 33 V CB -0.914 30.811 31.823 -0.163 0.000 0.664 33 V HN -0.577 7.393 8.190 -0.256 0.067 0.461 34 I N -6.627 113.662 120.570 -0.467 0.000 3.010 34 I HA -0.358 3.644 4.170 -0.280 0.000 0.271 34 I C 0.054 175.886 176.117 -0.476 0.000 1.293 34 I CA 2.206 63.215 61.300 -0.486 0.000 1.452 34 I CB -0.487 37.155 38.000 -0.597 0.000 1.082 34 I HN 0.062 7.798 8.210 -0.572 0.130 0.484 35 H N -3.014 115.978 119.070 -0.130 0.000 2.788 35 H HA 0.246 4.766 4.556 -0.060 0.000 0.262 35 H C 1.663 176.957 175.328 -0.058 0.000 0.968 35 H CA 0.947 56.948 56.048 -0.079 0.000 1.218 35 H CB 1.328 31.046 29.762 -0.073 0.000 1.443 35 H HN 0.258 8.070 8.280 -0.411 0.221 0.478 36 T N -1.724 112.840 114.554 0.017 0.000 2.708 36 T HA -0.246 4.116 4.350 0.021 0.000 0.266 36 T C 1.738 176.434 174.700 -0.008 0.000 1.037 36 T CA 1.697 63.797 62.100 0.001 0.000 1.146 36 T CB 0.284 69.135 68.868 -0.029 0.000 0.865 36 T HN -0.622 7.484 8.240 -0.044 0.107 0.435 37 G N 4.260 113.043 108.800 -0.029 0.000 2.195 37 G HA2 -0.346 3.594 3.960 -0.035 0.000 0.256 37 G HA3 -0.346 3.605 3.960 -0.015 0.000 0.256 37 G C -0.363 174.528 174.900 -0.016 0.000 0.817 37 G CA 0.854 45.940 45.100 -0.024 0.000 1.235 37 G HN -0.474 7.784 8.290 -0.053 0.000 0.358 38 E N -0.636 119.551 120.200 -0.021 0.000 2.110 38 E HA -0.298 4.045 4.350 -0.012 0.000 0.193 38 E C 0.155 176.748 176.600 -0.012 0.000 0.988 38 E CA 1.506 57.897 56.400 -0.016 0.000 0.804 38 E CB 0.035 29.723 29.700 -0.019 0.000 0.745 38 E HN 0.425 8.768 8.360 -0.028 0.000 0.458 39 K N -0.257 120.135 120.400 -0.014 0.000 2.118 39 K HA 0.287 4.602 4.320 -0.010 0.000 0.264 39 K C -2.172 174.423 176.600 -0.008 0.000 1.000 39 K CA -2.756 53.524 56.287 -0.011 0.000 0.929 39 K CB 0.621 33.113 32.500 -0.013 0.000 1.021 39 K HN -0.396 7.828 8.250 -0.018 0.015 0.463 40 P HA 0.065 4.483 4.420 -0.002 0.000 0.271 40 P C -1.115 176.183 177.300 -0.004 0.000 1.233 40 P CA 0.040 63.138 63.100 -0.004 0.000 0.764 40 P CB 0.284 31.982 31.700 -0.003 0.000 0.825 41 S N 2.787 118.486 115.700 -0.002 0.000 2.810 41 S HA 0.292 4.761 4.470 -0.003 0.000 0.315 41 S C 0.256 174.857 174.600 0.001 0.000 1.138 41 S CA -0.488 57.711 58.200 -0.001 0.000 0.889 41 S CB 3.005 66.204 63.200 -0.003 0.000 1.236 41 S HN 0.029 8.339 8.310 -0.001 0.000 0.548 42 G N 1.127 109.928 108.800 0.002 0.000 2.613 42 G HA2 0.097 4.059 3.960 0.004 0.000 0.218 42 G HA3 0.097 4.059 3.960 0.003 0.000 0.218 42 G C -2.054 172.850 174.900 0.006 0.000 1.508 42 G CA 0.290 45.392 45.100 0.004 0.000 0.788 42 G HN 0.182 8.472 8.290 0.001 0.000 0.603 43 P HA 0.117 4.544 4.420 0.010 0.000 0.269 43 P C -1.358 175.950 177.300 0.014 0.000 1.263 43 P CA 0.092 63.198 63.100 0.010 0.000 0.813 43 P CB -0.147 31.558 31.700 0.008 0.000 0.868 44 S N 2.667 118.378 115.700 0.018 0.000 2.594 44 S HA 0.291 4.779 4.470 0.030 0.000 0.296 44 S C 0.660 175.281 174.600 0.035 0.000 1.124 44 S CA -0.697 57.520 58.200 0.028 0.000 1.011 44 S CB 2.980 66.197 63.200 0.028 0.000 1.016 44 S HN 0.078 8.398 8.310 0.016 0.000 0.485 45 S N 5.332 121.062 115.700 0.051 0.000 2.356 45 S HA -0.116 4.378 4.470 0.040 0.000 0.223 45 S C 0.105 174.731 174.600 0.042 0.000 1.032 45 S CA 1.285 59.517 58.200 0.053 0.000 1.005 45 S CB 0.259 63.507 63.200 0.080 0.000 0.867 45 S HN 0.534 8.879 8.310 0.059 0.000 0.449 46 G N 0.000 108.830 108.800 0.050 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 46 G CA 0.000 45.109 45.100 0.015 0.000 0.502 46 G HN 0.000 8.339 8.290 0.082 0.000 0.925