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 3bt2_1_B DATA FIRST_RESID 2 DATA SEQUENCE QEScKGRcTE GFNVDKKcQc DELcSYYQSc cTDYTAEcKP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.997 176.000 -0.004 0.000 1.003 2 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 2 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 3 E N 0.866 121.067 120.200 0.001 0.000 2.112 3 E HA -0.001 4.349 4.350 0.000 0.000 0.190 3 E C -0.243 176.364 176.600 0.012 0.000 0.979 3 E CA 1.132 57.535 56.400 0.005 0.000 0.814 3 E CB 0.407 30.111 29.700 0.007 0.000 0.762 3 E HN 0.497 nan 8.360 nan 0.000 0.460 4 S N 0.240 115.949 115.700 0.015 0.000 2.561 4 S HA 0.423 4.893 4.470 0.000 0.000 0.303 4 S C 0.063 174.680 174.600 0.028 0.000 1.110 4 S CA -1.040 57.176 58.200 0.026 0.000 1.034 4 S CB 0.990 64.207 63.200 0.028 0.000 1.010 4 S HN 0.367 nan 8.310 nan 0.000 0.482 5 c N 2.196 120.820 118.600 0.040 0.000 2.411 5 c HA 0.880 5.450 4.570 0.000 0.000 0.358 5 c C 0.902 175.021 174.090 0.048 0.000 1.349 5 c CA 0.145 56.498 56.329 0.040 0.000 2.326 5 c CB 0.508 43.044 42.510 0.044 0.000 2.166 5 c HN 1.326 nan 8.230 nan 0.000 0.609 6 K N -1.076 119.350 120.400 0.044 0.000 2.163 6 K HA 0.109 4.429 4.320 0.000 0.000 0.139 6 K C 1.006 177.627 176.600 0.035 0.000 2.374 6 K CA 0.504 56.815 56.287 0.041 0.000 1.245 6 K CB -0.965 31.552 32.500 0.028 0.000 2.645 6 K HN 1.149 nan 8.250 nan 0.000 0.442 7 G N 2.436 111.250 108.800 0.024 0.000 2.384 7 G HA2 0.033 3.993 3.960 0.000 0.000 0.289 7 G HA3 0.033 3.993 3.960 0.000 0.000 0.289 7 G C -0.083 174.830 174.900 0.022 0.000 0.823 7 G CA 1.159 46.270 45.100 0.017 0.000 1.740 7 G HN 0.593 nan 8.290 nan 0.000 0.422 8 R N -0.668 119.847 120.500 0.025 0.000 3.569 8 R HA -0.258 4.082 4.340 0.000 0.000 0.372 8 R C 1.647 177.973 176.300 0.044 0.000 0.548 8 R CA 1.165 57.282 56.100 0.028 0.000 1.528 8 R CB -2.311 28.001 30.300 0.020 0.000 1.868 8 R HN 1.135 nan 8.270 nan 0.000 0.376 9 c N 0.511 119.146 118.600 0.058 0.000 4.233 9 c HA -0.188 4.382 4.570 0.000 0.000 0.292 9 c C 0.254 174.398 174.090 0.090 0.000 1.469 9 c CA 1.499 57.885 56.329 0.095 0.000 2.013 9 c CB -1.817 40.765 42.510 0.120 0.000 1.282 9 c HN 0.680 nan 8.230 nan 0.000 0.796 10 T N -0.916 113.672 114.554 0.057 0.000 4.130 10 T HA 0.129 4.479 4.350 0.000 0.000 0.262 10 T C 0.624 175.343 174.700 0.031 0.000 0.951 10 T CA 0.375 62.504 62.100 0.049 0.000 1.180 10 T CB 0.405 69.300 68.868 0.045 0.000 1.009 10 T HN 0.650 nan 8.240 nan 0.000 0.536 11 E N 1.657 121.870 120.200 0.022 0.000 2.340 11 E HA 0.337 4.687 4.350 0.000 0.000 0.198 11 E C 1.087 177.690 176.600 0.005 0.000 0.961 11 E CA 1.180 57.583 56.400 0.005 0.000 0.905 11 E CB 0.417 30.110 29.700 -0.010 0.000 0.884 11 E HN 0.664 nan 8.360 nan 0.000 0.491 12 G N 0.955 109.765 108.800 0.017 0.000 2.582 12 G HA2 -0.275 3.685 3.960 0.000 0.000 0.222 12 G HA3 -0.275 3.685 3.960 0.000 0.000 0.222 12 G C -0.712 174.221 174.900 0.055 0.000 1.311 12 G CA -0.327 44.800 45.100 0.045 0.000 0.915 12 G HN 0.221 nan 8.290 nan 0.000 0.528 13 F N 2.514 122.433 119.950 -0.052 0.000 2.506 13 F HA 0.467 4.994 4.527 0.000 0.000 0.369 13 F C 0.689 176.450 175.800 -0.065 0.000 1.114 13 F CA -0.998 56.955 58.000 -0.078 0.000 1.121 13 F CB 0.075 39.013 39.000 -0.103 0.000 1.104 13 F HN 0.523 nan 8.300 nan 0.000 0.564 14 N N 5.345 123.712 118.700 -0.555 0.000 2.452 14 N HA -0.054 4.686 4.740 0.000 0.000 0.266 14 N C 1.140 176.076 175.510 -0.957 0.000 1.175 14 N CA 0.139 52.857 53.050 -0.553 0.000 0.945 14 N CB 1.404 39.708 38.487 -0.305 0.000 1.063 14 N HN 0.692 nan 8.380 nan 0.000 0.472 15 V N 2.627 122.141 119.914 -0.666 0.000 2.568 15 V HA -0.197 3.923 4.120 0.000 0.000 0.253 15 V C -0.156 175.717 176.094 -0.369 0.000 1.072 15 V CA 2.163 64.129 62.300 -0.556 0.000 1.084 15 V CB -0.416 31.273 31.823 -0.223 0.000 0.676 15 V HN 0.892 nan 8.190 nan 0.000 0.469 16 D N -1.063 119.167 120.400 -0.282 0.000 2.714 16 D HA 0.394 5.034 4.640 0.000 0.000 0.264 16 D C -0.560 175.664 176.300 -0.127 0.000 1.231 16 D CA -0.309 53.599 54.000 -0.154 0.000 0.802 16 D CB 0.237 40.980 40.800 -0.094 0.000 1.319 16 D HN 0.360 nan 8.370 nan 0.000 0.528 17 K N 0.330 120.650 120.400 -0.133 0.000 2.533 17 K HA 0.433 4.753 4.320 0.000 0.000 0.272 17 K C -0.752 175.817 176.600 -0.050 0.000 0.985 17 K CA -1.033 55.203 56.287 -0.085 0.000 0.876 17 K CB 2.644 35.086 32.500 -0.096 0.000 1.452 17 K HN -0.052 nan 8.250 nan 0.000 0.439 18 K N 1.358 121.741 120.400 -0.029 0.000 2.258 18 K HA 0.243 4.563 4.320 0.000 0.000 0.284 18 K C -0.139 176.458 176.600 -0.006 0.000 1.051 18 K CA -0.266 56.016 56.287 -0.009 0.000 0.923 18 K CB 0.607 33.104 32.500 -0.005 0.000 1.046 18 K HN 0.882 nan 8.250 nan 0.000 0.474 19 c N 0.493 119.097 118.600 0.007 0.000 0.169 19 c HA -0.155 4.415 4.570 0.000 0.000 0.017 19 c C -0.633 173.453 174.090 -0.005 0.000 0.171 19 c CA -0.407 55.927 56.329 0.009 0.000 0.502 19 c CB -1.483 41.035 42.510 0.013 0.000 3.212 19 c HN 0.972 nan 8.230 nan 0.000 1.118 20 Q N 2.098 121.891 119.800 -0.010 0.000 2.552 20 Q HA 0.831 5.171 4.340 0.000 0.000 0.289 20 Q C -0.256 175.677 176.000 -0.112 0.000 1.097 20 Q CA -0.043 55.741 55.803 -0.031 0.000 0.812 20 Q CB 1.844 30.608 28.738 0.044 0.000 1.460 20 Q HN 1.141 nan 8.270 nan 0.000 0.452 21 c N 1.499 120.017 118.600 -0.136 0.000 3.074 21 c HA 0.323 4.893 4.570 0.000 0.000 0.224 21 c C -0.596 173.362 174.090 -0.221 0.000 1.988 21 c CA -0.883 55.287 56.329 -0.265 0.000 1.470 21 c CB -0.928 41.546 42.510 -0.060 0.000 2.762 21 c HN 0.761 nan 8.230 nan 0.000 0.502 22 D N 0.395 120.685 120.400 -0.183 0.000 2.506 22 D HA 0.172 4.812 4.640 0.000 0.000 0.272 22 D C 0.493 176.747 176.300 -0.077 0.000 1.214 22 D CA -0.234 53.731 54.000 -0.059 0.000 1.067 22 D CB 1.122 41.950 40.800 0.046 0.000 1.117 22 D HN 0.037 nan 8.370 nan 0.000 0.578 23 E N -0.034 120.191 120.200 0.042 0.000 2.072 23 E HA -0.053 4.297 4.350 0.000 0.000 0.191 23 E C 1.771 178.435 176.600 0.107 0.000 0.985 23 E CA 0.876 57.334 56.400 0.097 0.000 0.801 23 E CB -0.273 29.482 29.700 0.091 0.000 0.750 23 E HN 0.478 nan 8.360 nan 0.000 0.452 24 L N 1.704 123.001 121.223 0.123 0.000 2.688 24 L HA 0.125 4.465 4.340 0.000 0.000 0.234 24 L C 2.135 179.162 176.870 0.263 0.000 1.192 24 L CA -0.263 54.699 54.840 0.204 0.000 0.984 24 L CB -0.486 41.747 42.059 0.290 0.000 1.232 24 L HN 0.166 nan 8.230 nan 0.000 0.465 25 c N -1.982 116.678 118.600 0.100 0.000 2.432 25 c HA -0.088 4.482 4.570 0.000 0.000 0.280 25 c C 2.884 177.040 174.090 0.109 0.000 1.353 25 c CA 0.601 56.967 56.329 0.062 0.000 1.766 25 c CB -1.044 41.357 42.510 -0.182 0.000 1.924 25 c HN 0.660 nan 8.230 nan 0.000 0.509 26 S N -0.820 114.956 115.700 0.127 0.000 2.522 26 S HA -0.096 4.374 4.470 0.000 0.000 0.227 26 S C 1.591 176.260 174.600 0.115 0.000 0.986 26 S CA 0.760 59.038 58.200 0.130 0.000 0.929 26 S CB -0.946 62.351 63.200 0.162 0.000 0.769 26 S HN 0.764 nan 8.310 nan 0.000 0.529 27 Y N 1.922 122.215 120.300 -0.012 0.000 2.220 27 Y HA 0.089 4.639 4.550 0.000 0.000 0.291 27 Y C 1.341 177.080 175.900 -0.268 0.000 1.129 27 Y CA 0.619 58.620 58.100 -0.166 0.000 1.161 27 Y CB -0.538 37.761 38.460 -0.269 0.000 0.997 27 Y HN 0.272 nan 8.280 nan 0.000 0.522 28 Y N 1.075 121.240 120.300 -0.225 0.000 2.529 28 Y HA 0.087 4.637 4.550 0.000 0.000 0.290 28 Y C 0.657 176.460 175.900 -0.161 0.000 1.177 28 Y CA 0.509 58.440 58.100 -0.281 0.000 1.305 28 Y CB -0.554 37.799 38.460 -0.179 0.000 1.047 28 Y HN 0.139 nan 8.280 nan 0.000 0.522 29 Q N 0.184 119.987 119.800 0.005 0.000 2.439 29 Q HA -0.249 4.091 4.340 0.000 0.000 0.325 29 Q C 1.146 177.171 176.000 0.041 0.000 1.372 29 Q CA 0.657 56.472 55.803 0.020 0.000 0.909 29 Q CB -1.501 27.228 28.738 -0.015 0.000 1.167 29 Q HN 0.556 nan 8.270 nan 0.000 0.418 30 S N -2.904 112.833 115.700 0.063 0.000 2.526 30 S HA 0.132 4.603 4.470 0.000 0.000 0.220 30 S C 0.876 175.495 174.600 0.031 0.000 1.017 30 S CA -0.034 58.195 58.200 0.048 0.000 0.930 30 S CB 0.426 63.660 63.200 0.056 0.000 0.856 30 S HN 0.467 nan 8.310 nan 0.000 0.497 31 c N 2.965 121.583 118.600 0.029 0.000 2.679 31 c HA 0.414 4.984 4.570 0.000 0.000 0.417 31 c C 1.189 175.310 174.090 0.052 0.000 1.302 31 c CA -1.249 55.088 56.329 0.013 0.000 1.973 31 c CB -1.180 41.368 42.510 0.063 0.000 2.715 31 c HN 0.626 nan 8.230 nan 0.000 0.628 32 c N 2.858 121.491 118.600 0.055 0.000 2.527 32 c HA 0.321 4.891 4.570 0.000 0.000 0.396 32 c C 2.022 176.182 174.090 0.116 0.000 1.289 32 c CA -0.202 56.170 56.329 0.071 0.000 2.047 32 c CB -0.307 42.237 42.510 0.056 0.000 2.568 32 c HN 1.043 nan 8.230 nan 0.000 0.573 33 T N -0.711 113.895 114.554 0.088 0.000 2.897 33 T HA -0.212 4.139 4.350 0.000 0.000 0.271 33 T C 1.224 175.975 174.700 0.085 0.000 1.084 33 T CA 1.916 64.068 62.100 0.087 0.000 1.123 33 T CB -0.387 68.513 68.868 0.054 0.000 0.865 33 T HN 0.873 nan 8.240 nan 0.000 0.496 34 D N 0.261 120.712 120.400 0.085 0.000 2.218 34 D HA -0.216 4.424 4.640 0.000 0.000 0.204 34 D C 1.899 178.254 176.300 0.093 0.000 0.976 34 D CA 0.803 54.845 54.000 0.071 0.000 0.853 34 D CB -0.677 40.160 40.800 0.062 0.000 0.939 34 D HN 0.516 nan 8.370 nan 0.000 0.481 35 Y N 2.690 123.002 120.300 0.021 0.000 2.207 35 Y HA -0.227 4.323 4.550 0.000 0.000 0.287 35 Y C 2.239 178.154 175.900 0.024 0.000 1.156 35 Y CA 2.162 60.277 58.100 0.025 0.000 1.182 35 Y CB -0.635 37.845 38.460 0.034 0.000 0.979 35 Y HN -0.059 nan 8.280 nan 0.000 0.521 36 T N 0.014 114.497 114.554 -0.120 0.000 2.833 36 T HA -0.067 4.283 4.350 0.000 0.000 0.269 36 T C 1.735 176.334 174.700 -0.168 0.000 1.054 36 T CA 1.327 63.309 62.100 -0.197 0.000 1.135 36 T CB -0.467 68.377 68.868 -0.039 0.000 0.869 36 T HN 0.451 nan 8.240 nan 0.000 0.466 37 A N 0.024 122.786 122.820 -0.097 0.000 2.390 37 A HA 0.282 4.602 4.320 0.000 0.000 0.232 37 A C 1.883 179.430 177.584 -0.062 0.000 1.233 37 A CA -0.175 51.822 52.037 -0.068 0.000 0.907 37 A CB 0.197 19.179 19.000 -0.030 0.000 0.967 37 A HN 0.151 nan 8.150 nan 0.000 0.512 38 E N -0.061 120.091 120.200 -0.080 0.000 2.081 38 E HA -0.013 4.337 4.350 0.000 0.000 0.213 38 E C 0.918 177.480 176.600 -0.064 0.000 0.921 38 E CA 1.346 57.722 56.400 -0.040 0.000 0.936 38 E CB -0.392 29.321 29.700 0.022 0.000 0.981 38 E HN 0.588 nan 8.360 nan 0.000 0.502 39 c N 1.935 120.483 118.600 -0.088 0.000 2.694 39 c HA 0.516 5.086 4.570 0.000 0.000 0.517 39 c C 1.199 175.210 174.090 -0.132 0.000 1.184 39 c CA -1.263 55.029 56.329 -0.062 0.000 1.476 39 c CB -0.974 41.552 42.510 0.025 0.000 1.743 39 c HN 0.270 nan 8.230 nan 0.000 0.612 40 K N 2.076 122.392 120.400 -0.140 0.000 2.051 40 K HA 0.281 4.601 4.320 0.000 0.000 0.212 40 K C -0.814 175.738 176.600 -0.080 0.000 1.032 40 K CA 0.247 56.447 56.287 -0.145 0.000 0.982 40 K CB -1.182 31.200 32.500 -0.196 0.000 1.002 40 K HN 0.479 nan 8.250 nan 0.000 0.452 41 P HA 0.000 nan 4.420 nan 0.000 0.216 41 P CA 0.000 63.080 63.100 -0.033 0.000 0.800 41 P CB 0.000 31.685 31.700 -0.025 0.000 0.726