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 3h6c_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcYcRIPAcI AGERRYGTcI YAGRLWAFcc 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.313 177.584 -0.452 0.000 1.274 1 A CA 0.000 51.877 52.037 -0.267 0.000 0.836 1 A CB 0.000 18.834 19.000 -0.276 0.000 0.831 2 c N 0.782 119.022 118.600 -0.600 0.000 2.366 2 c HA 0.903 5.473 4.570 -0.000 0.000 0.345 2 c C -0.678 172.939 174.090 -0.789 0.000 1.209 2 c CA -0.331 55.634 56.329 -0.607 0.000 2.050 2 c CB -0.194 42.037 42.510 -0.465 0.000 2.359 2 c HN 0.664 nan 8.230 nan 0.000 0.527 3 Y N -0.430 119.790 120.300 -0.133 0.000 2.588 3 Y HA 0.479 5.030 4.550 0.001 0.000 0.343 3 Y C -0.015 175.895 175.900 0.016 0.000 1.065 3 Y CA -0.826 57.243 58.100 -0.052 0.000 1.038 3 Y CB 0.954 39.384 38.460 -0.051 0.000 1.297 3 Y HN 0.588 nan 8.280 nan 0.000 0.467 4 c N 2.820 121.516 118.600 0.159 0.000 2.330 4 c HA 0.748 5.318 4.570 -0.000 0.000 0.344 4 c C -0.103 174.151 174.090 0.274 0.000 1.273 4 c CA -0.811 55.613 56.329 0.157 0.000 1.879 4 c CB -0.300 42.094 42.510 -0.194 0.000 2.376 4 c HN 0.700 nan 8.230 nan 0.000 0.534 5 R N 2.582 123.381 120.500 0.499 0.000 2.698 5 R HA 0.714 5.054 4.340 -0.000 0.000 0.275 5 R C -1.571 175.013 176.300 0.473 0.000 1.001 5 R CA -0.625 55.776 56.100 0.501 0.000 0.896 5 R CB 1.933 32.381 30.300 0.248 0.000 1.218 5 R HN 0.602 nan 8.270 nan 0.000 0.462 6 I N 2.737 123.480 120.570 0.288 0.000 2.509 6 I HA 0.329 4.499 4.170 -0.000 0.000 0.293 6 I C -1.325 174.799 176.117 0.011 0.000 1.020 6 I CA -1.607 59.688 61.300 -0.008 0.000 1.088 6 I CB 2.587 40.361 38.000 -0.376 0.000 1.267 6 I HN 0.573 nan 8.210 nan 0.000 0.430 7 P HA 0.413 nan 4.420 nan 0.000 0.267 7 P C -0.352 176.967 177.300 0.031 0.000 1.289 7 P CA 0.197 63.289 63.100 -0.013 0.000 0.866 7 P CB 1.033 32.718 31.700 -0.025 0.000 1.309 8 A N -0.760 122.092 122.820 0.054 0.000 2.602 8 A HA 0.540 4.860 4.320 -0.000 0.000 0.290 8 A C -0.537 177.091 177.584 0.074 0.000 1.114 8 A CA -0.522 51.551 52.037 0.060 0.000 0.683 8 A CB 0.597 19.617 19.000 0.035 0.000 1.281 8 A HN 0.090 nan 8.150 nan 0.000 0.416 9 c N 0.419 119.060 118.600 0.068 0.000 2.705 9 c HA 0.493 5.063 4.570 -0.000 0.000 0.382 9 c C 0.904 175.020 174.090 0.043 0.000 1.322 9 c CA 0.191 56.558 56.329 0.064 0.000 2.290 9 c CB -0.743 41.800 42.510 0.056 0.000 2.650 9 c HN 0.780 nan 8.230 nan 0.000 0.695 10 I N 0.668 121.259 120.570 0.036 0.000 2.797 10 I HA 0.667 4.837 4.170 -0.000 0.000 0.310 10 I C 0.517 176.644 176.117 0.018 0.000 0.990 10 I CA -0.377 60.935 61.300 0.019 0.000 1.228 10 I CB 0.488 38.489 38.000 0.003 0.000 1.406 10 I HN 0.737 nan 8.210 nan 0.000 0.534 11 A N 3.526 126.353 122.820 0.011 0.000 2.584 11 A HA 0.399 4.719 4.320 -0.000 0.000 0.239 11 A C 1.408 179.000 177.584 0.013 0.000 1.043 11 A CA 0.638 52.681 52.037 0.010 0.000 0.756 11 A CB -1.271 17.733 19.000 0.006 0.000 0.963 11 A HN 2.091 nan 8.150 nan 0.000 0.511 12 G N 1.775 110.585 108.800 0.015 0.000 2.258 12 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.233 12 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.233 12 G C 0.127 175.045 174.900 0.030 0.000 1.006 12 G CA 0.431 45.543 45.100 0.020 0.000 0.620 12 G HN 0.857 nan 8.290 nan 0.000 0.511 13 E N 0.282 120.503 120.200 0.035 0.000 2.280 13 E HA 0.703 5.052 4.350 -0.000 0.000 0.261 13 E C 0.071 176.698 176.600 0.046 0.000 1.088 13 E CA -0.775 55.655 56.400 0.050 0.000 0.915 13 E CB 0.791 30.525 29.700 0.056 0.000 1.141 13 E HN 0.088 nan 8.360 nan 0.000 0.433 14 R N 1.334 121.880 120.500 0.077 0.000 2.686 14 R HA 0.320 4.659 4.340 -0.000 0.000 0.286 14 R C -0.611 175.715 176.300 0.044 0.000 0.969 14 R CA -0.852 55.257 56.100 0.014 0.000 0.898 14 R CB 1.719 31.975 30.300 -0.073 0.000 1.183 14 R HN 0.467 nan 8.270 nan 0.000 0.456 15 R N 2.120 122.608 120.500 -0.019 0.000 2.267 15 R HA 0.116 4.456 4.340 -0.000 0.000 0.319 15 R C -0.074 176.220 176.300 -0.010 0.000 1.067 15 R CA 0.368 56.492 56.100 0.039 0.000 0.936 15 R CB 0.350 30.677 30.300 0.045 0.000 1.006 15 R HN 0.623 nan 8.270 nan 0.000 0.452 16 Y N 2.677 122.999 120.300 0.036 0.000 2.481 16 Y HA 0.314 4.861 4.550 -0.006 0.000 0.258 16 Y C 1.240 177.277 175.900 0.228 0.000 1.103 16 Y CA 0.688 58.862 58.100 0.124 0.000 1.287 16 Y CB 1.560 40.099 38.460 0.132 0.000 1.108 16 Y HN 0.862 nan 8.280 nan 0.000 0.529 17 G N -1.170 107.876 108.800 0.410 0.000 2.393 17 G HA2 0.368 4.328 3.960 -0.000 0.000 0.264 17 G HA3 0.368 4.328 3.960 -0.000 0.000 0.264 17 G C -1.325 173.758 174.900 0.305 0.000 1.221 17 G CA -0.637 44.654 45.100 0.319 0.000 0.912 17 G HN -0.221 nan 8.290 nan 0.000 0.483 18 T N -0.642 114.048 114.554 0.227 0.000 2.900 18 T HA 0.593 4.943 4.350 -0.000 0.000 0.295 18 T C -0.776 174.026 174.700 0.171 0.000 1.044 18 T CA -0.239 61.991 62.100 0.216 0.000 0.995 18 T CB 1.454 70.412 68.868 0.151 0.000 1.072 18 T HN 0.811 nan 8.240 nan 0.000 0.473 19 c N 2.162 120.913 118.600 0.252 0.000 2.435 19 c HA 0.729 5.299 4.570 -0.000 0.000 0.333 19 c C -0.076 174.191 174.090 0.295 0.000 1.202 19 c CA -0.979 55.464 56.329 0.189 0.000 1.830 19 c CB 0.024 42.633 42.510 0.166 0.000 2.326 19 c HN 0.798 nan 8.230 nan 0.000 0.507 20 I N 2.527 123.224 120.570 0.211 0.000 2.355 20 I HA 0.407 4.577 4.170 -0.000 0.000 0.288 20 I C -0.874 175.412 176.117 0.282 0.000 0.999 20 I CA -0.127 61.324 61.300 0.252 0.000 1.163 20 I CB 0.692 38.775 38.000 0.138 0.000 1.316 20 I HN 0.669 nan 8.210 nan 0.000 0.454 21 Y N 6.082 126.525 120.300 0.239 0.000 2.399 21 Y HA 0.562 5.110 4.550 -0.003 0.000 0.327 21 Y C 0.267 176.339 175.900 0.285 0.000 1.111 21 Y CA -0.894 57.279 58.100 0.122 0.000 1.047 21 Y CB 1.792 40.121 38.460 -0.219 0.000 1.259 21 Y HN 0.712 nan 8.280 nan 0.000 0.434 22 A N 3.670 126.201 122.820 -0.481 0.000 2.832 22 A HA 0.048 4.368 4.320 -0.000 0.000 0.280 22 A C 1.716 179.237 177.584 -0.106 0.000 1.464 22 A CA 1.766 53.545 52.037 -0.431 0.000 0.804 22 A CB -2.204 16.346 19.000 -0.750 0.000 1.020 22 A HN 2.685 nan 8.150 nan 0.000 0.563 23 G N -2.897 105.895 108.800 -0.014 0.000 2.162 23 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.260 23 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.260 23 G C 0.089 175.010 174.900 0.035 0.000 0.976 23 G CA 1.346 46.456 45.100 0.015 0.000 0.655 23 G HN 1.340 nan 8.290 nan 0.000 0.533 24 R N -1.094 119.467 120.500 0.101 0.000 2.892 24 R HA 0.848 5.188 4.340 -0.000 0.000 0.265 24 R C 0.218 176.581 176.300 0.106 0.000 1.025 24 R CA -0.776 55.330 56.100 0.010 0.000 0.982 24 R CB 0.972 31.152 30.300 -0.200 0.000 1.185 24 R HN 0.162 nan 8.270 nan 0.000 0.484 25 L N 1.115 122.307 121.223 -0.051 0.000 2.325 25 L HA 0.585 4.925 4.340 -0.000 0.000 0.279 25 L C -0.915 175.899 176.870 -0.093 0.000 1.054 25 L CA -0.395 54.489 54.840 0.074 0.000 0.804 25 L CB 0.886 42.968 42.059 0.039 0.000 1.200 25 L HN 0.409 nan 8.230 nan 0.000 0.436 26 W N 0.666 122.032 121.300 0.109 0.000 2.962 26 W HA 0.700 5.357 4.660 -0.004 0.000 0.341 26 W C -0.340 176.259 176.519 0.134 0.000 1.155 26 W CA -0.775 56.644 57.345 0.124 0.000 1.165 26 W CB 1.548 31.102 29.460 0.157 0.000 1.435 26 W HN 0.424 nan 8.180 nan 0.000 0.546 27 A N 2.057 125.092 122.820 0.358 0.000 2.401 27 A HA 0.472 4.791 4.320 -0.000 0.000 0.259 27 A C -1.284 176.514 177.584 0.357 0.000 1.103 27 A CA -0.212 51.998 52.037 0.289 0.000 0.789 27 A CB -0.074 19.043 19.000 0.195 0.000 1.035 27 A HN 0.539 nan 8.150 nan 0.000 0.491 28 F N 3.362 123.416 119.950 0.173 0.000 2.391 28 F HA 0.516 5.049 4.527 0.011 0.000 0.359 28 F C -0.431 175.471 175.800 0.169 0.000 1.122 28 F CA -1.252 56.833 58.000 0.142 0.000 1.120 28 F CB 0.569 39.635 39.000 0.110 0.000 1.142 28 F HN 0.488 nan 8.300 nan 0.000 0.483 29 c N 5.758 124.146 118.600 -0.354 0.000 2.369 29 c HA 0.742 5.311 4.570 -0.000 0.000 0.322 29 c C -0.435 173.461 174.090 -0.323 0.000 1.258 29 c CA -0.837 55.382 56.329 -0.184 0.000 1.487 29 c CB -0.249 42.275 42.510 0.023 0.000 2.165 29 c HN 0.993 nan 8.230 nan 0.000 0.483 30 c N 0.000 118.484 118.600 -0.193 0.000 2.653 30 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 30 c CA 0.000 56.182 56.329 -0.245 0.000 1.963 30 c CB 0.000 42.173 42.510 -0.562 0.000 2.134 30 c HN 0.000 nan 8.230 nan 0.000 0.568