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 2rm0_1_W DATA FIRST_RESID 1 DATA SEQUENCE GATAVSEWTE YKTADGKTYY YNNRTLESTW EKPQELK 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 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.895 174.900 -0.009 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 2 A N 1.658 124.474 122.820 -0.008 0.000 2.445 2 A HA 0.206 4.521 4.320 -0.009 0.000 0.242 2 A C 0.116 177.692 177.584 -0.014 0.000 1.075 2 A CA -0.134 51.898 52.037 -0.009 0.000 0.777 2 A CB 0.458 19.455 19.000 -0.005 0.000 1.013 2 A HN 0.045 8.191 8.150 -0.006 0.000 0.493 3 T N -0.252 114.292 114.554 -0.017 0.000 2.782 3 T HA 0.005 4.337 4.350 -0.030 0.000 0.298 3 T C 0.085 174.768 174.700 -0.028 0.000 0.944 3 T CA -0.445 61.639 62.100 -0.027 0.000 1.001 3 T CB -0.043 68.806 68.868 -0.030 0.000 0.932 3 T HN -0.059 8.172 8.240 -0.014 0.000 0.524 4 A N 7.605 130.405 122.820 -0.032 0.000 2.445 4 A HA 0.018 4.333 4.320 -0.009 0.000 0.242 4 A C -0.170 177.386 177.584 -0.047 0.000 1.075 4 A CA -0.577 51.445 52.037 -0.026 0.000 0.777 4 A CB 0.485 19.471 19.000 -0.022 0.000 1.013 4 A HN 0.327 8.456 8.150 -0.034 0.000 0.493 5 V N -0.771 119.137 119.914 -0.010 0.000 2.427 5 V HA 0.163 4.239 4.120 -0.072 0.000 0.268 5 V C -1.189 174.891 176.094 -0.023 0.000 1.046 5 V CA 0.098 62.397 62.300 -0.002 0.000 0.970 5 V CB -0.454 31.432 31.823 0.104 0.000 1.001 5 V HN -0.041 8.160 8.190 0.017 0.000 0.476 6 S N 6.324 121.795 115.700 -0.381 0.000 3.319 6 S HA -0.019 3.957 4.470 -0.823 0.000 0.310 6 S C -2.123 171.541 174.600 -1.561 0.000 1.223 6 S CA -0.188 57.498 58.200 -0.856 0.000 1.189 6 S CB 1.699 64.684 63.200 -0.357 0.000 1.514 6 S HN -0.134 7.913 8.310 -0.439 0.000 0.554 7 E N -1.861 117.685 120.200 -1.089 0.000 2.987 7 E HA -0.314 3.812 4.350 -0.373 0.000 0.173 7 E C -1.922 174.265 176.600 -0.687 0.000 1.485 7 E CA 1.023 57.011 56.400 -0.686 0.000 0.733 7 E CB -1.417 27.997 29.700 -0.477 0.000 1.105 7 E HN 0.025 7.930 8.360 -0.759 0.000 0.390 8 W N 0.221 121.568 121.300 0.078 0.000 2.424 8 W HA 0.338 5.083 4.660 0.142 0.000 0.318 8 W C -0.050 176.591 176.519 0.203 0.000 1.016 8 W CA -2.043 55.390 57.345 0.148 0.000 1.268 8 W CB 1.595 31.127 29.460 0.119 0.000 1.297 8 W HN 0.126 8.246 8.180 -0.100 0.000 0.428 9 T N 3.716 118.530 114.554 0.434 0.000 2.888 9 T HA 0.302 4.788 4.350 0.227 0.000 0.283 9 T C -1.370 173.449 174.700 0.200 0.000 1.013 9 T CA -2.540 59.728 62.100 0.281 0.000 0.938 9 T CB 1.609 70.627 68.868 0.249 0.000 1.298 9 T HN -0.001 8.520 8.240 0.468 0.000 0.580 10 E N 0.165 120.401 120.200 0.060 0.000 2.145 10 E HA 0.243 4.446 4.350 -0.244 0.000 0.270 10 E C -1.070 175.433 176.600 -0.162 0.000 0.906 10 E CA -0.431 55.898 56.400 -0.119 0.000 0.761 10 E CB 1.072 30.695 29.700 -0.129 0.000 1.116 10 E HN 0.004 8.404 8.360 0.067 0.000 0.408 11 Y N 5.535 125.565 120.300 -0.450 0.000 2.326 11 Y HA 0.160 4.530 4.550 -0.299 0.000 0.329 11 Y C -1.559 174.185 175.900 -0.259 0.000 0.973 11 Y CA -0.534 57.282 58.100 -0.474 0.000 1.162 11 Y CB 3.331 41.243 38.460 -0.913 0.000 1.147 11 Y HN 1.097 9.176 8.280 -0.336 0.000 0.456 12 K N 7.089 127.438 120.400 -0.085 0.000 2.234 12 K HA 0.736 5.328 4.320 0.067 -0.232 0.277 12 K C -0.033 176.635 176.600 0.114 0.000 1.038 12 K CA -1.134 55.166 56.287 0.022 0.000 0.888 12 K CB 1.126 33.601 32.500 -0.041 0.000 1.091 12 K HN 0.246 8.358 8.250 -0.231 0.000 0.467 13 T N 1.842 116.514 114.554 0.197 0.000 2.881 13 T HA 0.185 4.636 4.350 0.168 0.000 0.278 13 T C 1.325 176.097 174.700 0.119 0.000 0.982 13 T CA -1.507 60.701 62.100 0.180 0.000 0.989 13 T CB 1.578 70.575 68.868 0.215 0.000 1.058 13 T HN -0.131 8.248 8.240 0.233 0.000 0.529 14 A N 1.021 123.900 122.820 0.098 0.000 2.125 14 A HA -0.187 4.165 4.320 0.053 0.000 0.219 14 A C 0.484 178.109 177.584 0.068 0.000 1.156 14 A CA 2.016 54.094 52.037 0.068 0.000 0.671 14 A CB -1.021 18.014 19.000 0.057 0.000 0.794 14 A HN 0.392 8.605 8.150 0.105 0.000 0.459 15 D N -4.762 115.693 120.400 0.092 0.000 2.349 15 D HA -0.094 4.581 4.640 0.058 0.000 0.224 15 D C 0.983 177.327 176.300 0.075 0.000 1.029 15 D CA -0.447 53.601 54.000 0.080 0.000 0.879 15 D CB -0.155 40.701 40.800 0.093 0.000 0.906 15 D HN -0.371 8.017 8.370 0.120 0.054 0.528 16 G N 0.427 109.276 108.800 0.081 0.000 2.165 16 G HA2 -0.434 3.559 3.960 0.054 0.000 0.226 16 G HA3 -0.434 3.557 3.960 0.050 0.000 0.226 16 G C -1.093 173.860 174.900 0.088 0.000 1.035 16 G CA 0.260 45.399 45.100 0.066 0.000 0.744 16 G HN 0.031 8.188 8.290 0.090 0.186 0.501 17 K N 0.205 120.690 120.400 0.142 0.000 2.183 17 K HA 0.192 4.604 4.320 0.153 0.000 0.274 17 K C -0.596 176.110 176.600 0.176 0.000 1.009 17 K CA -1.537 54.867 56.287 0.195 0.000 0.888 17 K CB 1.228 33.933 32.500 0.342 0.000 1.078 17 K HN -0.671 7.674 8.250 0.158 0.000 0.459 18 T N 10.274 124.896 114.554 0.114 0.000 2.992 18 T HA 0.007 4.339 4.350 -0.030 0.000 0.299 18 T C -1.429 173.270 174.700 -0.002 0.000 1.027 18 T CA 0.489 62.587 62.100 -0.002 0.000 1.001 18 T CB -0.440 68.384 68.868 -0.072 0.000 1.005 18 T HN 0.554 8.861 8.240 0.111 0.000 0.599 19 Y N 7.330 127.579 120.300 -0.086 0.000 2.496 19 Y HA 1.041 5.942 4.550 0.029 -0.334 0.331 19 Y C -2.580 173.232 175.900 -0.147 0.000 1.140 19 Y CA -3.749 54.316 58.100 -0.057 0.000 1.166 19 Y CB 2.802 41.227 38.460 -0.059 0.000 1.249 19 Y HN 0.074 8.416 8.280 0.104 0.000 0.479 20 Y N -0.380 119.952 120.300 0.053 0.000 2.420 20 Y HA 0.554 5.299 4.550 -0.035 -0.217 0.334 20 Y C -1.215 174.678 175.900 -0.012 0.000 1.094 20 Y CA -2.458 55.631 58.100 -0.018 0.000 1.126 20 Y CB 3.049 41.519 38.460 0.016 0.000 1.217 20 Y HN 0.949 9.475 8.280 0.583 0.104 0.462 21 Y N 3.408 123.733 120.300 0.041 0.000 2.464 21 Y HA 0.275 4.932 4.550 0.025 -0.092 0.326 21 Y C -1.265 174.757 175.900 0.205 0.000 0.969 21 Y CA -1.648 56.435 58.100 -0.028 0.000 1.270 21 Y CB 1.644 39.849 38.460 -0.426 0.000 1.103 21 Y HN -0.182 8.302 8.280 0.340 0.000 0.491 22 N N 8.807 127.574 118.700 0.112 0.000 2.417 22 N HA -0.306 4.911 4.740 0.566 -0.138 0.272 22 N C -0.410 175.045 175.510 -0.091 0.000 1.304 22 N CA 1.100 54.301 53.050 0.252 0.000 0.906 22 N CB 0.468 39.148 38.487 0.322 0.000 1.135 22 N HN 0.204 8.514 8.380 0.002 0.070 0.483 23 N N 7.147 125.795 118.700 -0.087 0.000 2.353 23 N HA -0.061 4.664 4.740 -0.025 0.000 0.185 23 N C 0.892 176.309 175.510 -0.155 0.000 1.098 23 N CA 0.802 53.806 53.050 -0.076 0.000 0.872 23 N CB 0.507 38.977 38.487 -0.028 0.000 0.970 23 N HN 0.504 8.805 8.380 -0.131 0.000 0.467 24 R N -1.297 119.043 120.500 -0.265 0.000 2.103 24 R HA -0.230 4.225 4.340 -0.266 -0.275 0.234 24 R C 1.095 177.322 176.300 -0.123 0.000 1.132 24 R CA 2.168 58.120 56.100 -0.248 0.000 0.925 24 R CB 0.091 30.213 30.300 -0.297 0.000 0.842 24 R HN -0.207 7.814 8.270 -0.342 0.044 0.430 25 T N -6.659 107.844 114.554 -0.085 0.000 3.337 25 T HA 0.080 4.398 4.350 -0.053 0.000 0.299 25 T C -0.210 174.451 174.700 -0.065 0.000 0.998 25 T CA -0.881 61.185 62.100 -0.056 0.000 0.948 25 T CB 1.791 70.640 68.868 -0.031 0.000 1.170 25 T HN 0.277 8.935 8.240 -0.081 -0.466 0.508 26 L N 0.812 121.974 121.223 -0.101 0.000 3.133 26 L HA -0.376 3.977 4.340 -0.238 -0.157 0.697 26 L C -1.476 175.265 176.870 -0.214 0.000 1.093 26 L CA 1.411 56.153 54.840 -0.163 0.000 1.305 26 L CB -1.473 40.542 42.059 -0.073 0.000 1.841 26 L HN -0.093 7.944 8.230 -0.105 0.130 0.896 27 E N 4.734 124.752 120.200 -0.304 0.000 2.446 27 E HA 0.322 4.553 4.350 -0.198 0.000 0.276 27 E C -2.160 174.243 176.600 -0.329 0.000 0.969 27 E CA -1.285 54.981 56.400 -0.224 0.000 0.800 27 E CB 4.473 34.141 29.700 -0.053 0.000 1.341 27 E HN 0.083 8.168 8.360 -0.364 0.056 0.460 28 S N 1.119 116.715 115.700 -0.173 0.000 2.537 28 S HA 0.630 5.221 4.470 0.024 -0.107 0.301 28 S C -1.025 173.574 174.600 -0.003 0.000 1.092 28 S CA -1.356 56.818 58.200 -0.044 0.000 1.048 28 S CB 1.695 64.838 63.200 -0.095 0.000 1.053 28 S HN 0.161 8.392 8.310 -0.133 0.000 0.501 29 T N 1.732 116.365 114.554 0.132 0.000 2.952 29 T HA 0.356 4.715 4.350 0.015 0.000 0.305 29 T C -0.462 174.376 174.700 0.230 0.000 1.064 29 T CA -1.122 61.033 62.100 0.091 0.000 1.008 29 T CB 2.220 71.085 68.868 -0.007 0.000 1.078 29 T HN 0.499 8.963 8.240 0.373 0.000 0.459 30 W N 2.564 123.958 121.300 0.155 0.000 2.424 30 W HA -0.237 4.541 4.660 0.198 0.000 0.323 30 W C 0.423 177.105 176.519 0.272 0.000 1.175 30 W CA 3.716 61.163 57.345 0.170 0.000 1.312 30 W CB 0.037 29.526 29.460 0.050 0.000 1.186 30 W HN 0.539 8.898 8.180 0.298 0.000 0.463 31 E N -2.643 117.826 120.200 0.448 0.000 3.029 31 E HA 0.288 4.932 4.350 0.491 0.000 0.249 31 E C -0.123 176.579 176.600 0.169 0.000 1.089 31 E CA -1.821 54.796 56.400 0.362 0.000 1.089 31 E CB 0.439 30.265 29.700 0.210 0.000 1.428 31 E HN -0.359 8.240 8.360 0.397 0.000 0.555 32 K N -0.033 120.374 120.400 0.012 0.000 2.472 32 K HA -0.078 3.778 4.320 -0.772 0.000 0.280 32 K C -1.206 175.168 176.600 -0.376 0.000 1.028 32 K CA -0.261 55.825 56.287 -0.335 0.000 1.045 32 K CB -0.990 31.406 32.500 -0.173 0.000 0.902 32 K HN 0.183 8.495 8.250 0.102 0.000 0.478 33 P HA -0.006 4.159 4.420 -0.424 0.000 0.280 33 P C -0.470 176.645 177.300 -0.310 0.000 1.278 33 P CA -0.517 62.248 63.100 -0.558 0.000 0.787 33 P CB 0.720 31.782 31.700 -1.065 0.000 1.163 34 Q N -1.238 118.445 119.800 -0.194 0.000 2.020 34 Q HA -0.242 4.047 4.340 -0.085 0.000 0.198 34 Q C 1.168 177.135 176.000 -0.054 0.000 0.974 34 Q CA 2.239 57.988 55.803 -0.089 0.000 0.829 34 Q CB -0.273 28.442 28.738 -0.038 0.000 0.894 34 Q HN 0.150 8.302 8.270 -0.197 0.000 0.433 35 E N -1.787 118.410 120.200 -0.005 0.000 2.299 35 E HA -0.056 4.315 4.350 0.035 0.000 0.193 35 E C -0.258 176.370 176.600 0.047 0.000 0.998 35 E CA 0.229 56.663 56.400 0.057 0.000 0.851 35 E CB -0.085 29.700 29.700 0.141 0.000 0.795 35 E HN -0.024 8.341 8.360 0.009 0.000 0.492 36 L N 0.424 121.619 121.223 -0.047 0.000 2.363 36 L HA -0.015 4.346 4.340 0.034 0.000 0.286 36 L C -1.277 175.512 176.870 -0.135 0.000 1.106 36 L CA -0.091 54.682 54.840 -0.111 0.000 0.859 36 L CB -0.828 40.957 42.059 -0.457 0.000 1.223 36 L HN -0.391 7.726 8.230 -0.141 0.028 0.446 37 K N 0.000 120.373 120.400 -0.045 0.000 2.780 37 K HA 0.000 4.286 4.320 -0.057 0.000 0.191 37 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 37 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 37 K HN 0.000 8.248 8.250 -0.003 0.000 0.543